450 results on '"Chang Q Sun"'
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2. MoSe2/ZnO/ZnSe hybrids for efficient Cr(VI) reduction under visible light irradiation
- Author
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Xinjuan Liu, Zhihao Zhuge, Chang Q. Sun, Zhenxing Ren, and Yinyan Gong
- Subjects
Materials science ,Visible light irradiation ,02 engineering and technology ,General Medicine ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Photochemistry ,01 natural sciences ,Hydrothermal circulation ,0104 chemical sciences ,Catalysis ,Reduction (complexity) ,Electron transfer ,Photocatalysis ,0210 nano-technology ,Absorption (electromagnetic radiation) ,Visible spectrum - Abstract
Photocatalysis activated by visible light remains highly challenging. Here, we report novel MoSe2/ZnO/ZnSe (ZM) hybrids fabricated via a simple hydrothermal method for photocatalytic reduction of Cr(VI) under visible light irradiation. ZM hybrids show improved photocatalytic reduction ability under visible light irradiation compared to pure ZnO owing to good visible light absorption and rapid electron transfer and separation. The ZM hybrid shows the highest Cr(VI) reduction rate of 100%. Moreover, the photocatalytic Cr(VI) reduction process is mainly controlled by photoinduced electrons.
- Published
- 2020
3. Corrigendum to 'Perturbative vibration of the coupled hydrogen-bond (O:H O) in water' [Adv Colloid Interface Sci 310 (2022) 102809]
- Author
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Yong Zhou, Lei Li, Yongli Huang, Junfei Ou, Wen Li, and Chang Q. Sun
- Subjects
Colloid and Surface Chemistry ,Surfaces and Interfaces ,Physical and Theoretical Chemistry - Published
- 2023
4. Designing of Highly Efficient Oxygen Evolution Reaction Electrocatalysts Utilizing A Correlation Factor: Theory and Experiment
- Author
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Haoli Pan, Chang Q. Sun, Lengyuan Niu, Can Li, Xinjuan Liu, Shiqing Xu, Junyi Xia, Yaxin Shi, and Yinyan Gong
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Work (thermodynamics) ,Electron density ,Materials science ,biology ,Oxygen evolution ,Active site ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrocatalyst ,Kinetic energy ,01 natural sciences ,0104 chemical sciences ,Catalysis ,D band ,biology.protein ,Physical chemistry ,General Materials Science ,0210 nano-technology - Abstract
The theoretical prediction of the catalytic activity is very beneficial for the design of highly efficient catalysts. At present, most theoretical descriptors focus on estimating the catalytic activity and understanding the enhancement mechanism of catalysts, while it is also quite important to find a factor to correlate the descriptors with preparation methods. In this work, a correlation factor, the d electron density of transition metal ions, was developed to correlate the d band center values of transition metal ions with the preparation methods of amorphization and Al introduction. According to the results of theoretical simulations, the correlation factor not only exhibited favorable linear relationships with the theoretical overpotentials of (CoFeAlx)3O4 and (CoFeAlx)3O4 + (CoFeAlx)OOH systems but also correlated with two preparation methods by altering the volume of systems. Based on theoretical guidance, the electrocatalytic activities of the prepared (CoFeAlx)3O4 specimens were gradually improved by the preparation methods of amorphization and Al introduction, and the Am-CoFeAl-2-10h specimen exhibited a low kinetic barrier of 268 mV, fast charge transfer rate, and stable electrocatalytic activity. This strategy could be applied to design highly efficient catalysts by adjusting the correlation factor of the active site with suitable preparation methods.
- Published
- 2021
5. Multifield-resolved phonon spectrometrics: structured crystals and liquids
- Author
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Xuexian Yang, Lei Li, Chang Q. Sun, Yi Sun, Maolin Bo, Cheng Peng, and Yongli Huang
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Materials science ,Condensed matter physics ,Phonon ,Oscillation ,Binding energy ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,0104 chemical sciences ,Bond length ,symbols.namesake ,Normal mode ,symbols ,Single bond ,General Materials Science ,Physical and Theoretical Chemistry ,Bond energy ,0210 nano-technology ,Debye model - Abstract
Bond relaxation from one equilibrium to another under perturbation matters uniquely the performance of a substance and thus it has enormous impact to materials science and engineering. However, the basic rules for the perturbation-bond-property correlation and efficient probing strategies for high-resolution detection stay yet great challenge. This treatise features recent progress in this regard with focus on the multifield bond oscillation notion and the theory-enabled phonon spectrometrics. From the perspective of Fourier transformation and the Taylor series of the potentials, we correlate the phonon spectral signatures directly to the transition of the characteristic bonds in terms of stiffness (frequency shift), number fraction (integral of the differential spectral peak), structure fluctuation (linewidth), and the macroscopic properties of the substance. A systematic examination of the spectral feature evolution for group IV, III-V, II-VI crystals, layered graphene nanoribbons, black phosphor, (W, Mo)(S2, Se2) flakes, typical nanocrystals, and liquid water and aqueous solutions under perturbation has enabled the ever-unexpected information on the perturbation-bond-property regulations. Consistency between predictions and measurements of the crystal size-resolved phonon frequency shift clarifies that atomic dimer oscillation dictates the vibration modes showing blueshift while the collective vibration of oscillators formed between a certain atom and its nearest neighbors governs the modes of redshift when the sample size is reduced. Theoretical matching to the phonon frequency shift due to atomic undercoordination, mechanical and thermal activation, and aqueous charge injection by solvation has been realized. The reproduction of experimental measurements has turned out quantitative information of bond length, bond energy, single bond force constant, binding energy density, vibration mode activation energy, Debye temperature, elastic modulus, and the number and stiffness transition of bonds from the mode of references to the conditioned upon perturbation. Findings prove not only the essentiality of the multifield lattice oscillating dynamics but also the immense power of the phonon spectrometrics in revealing the bond-phonon-property correlation of solid and liquid substance.
- Published
- 2019
6. CaIn2S4 decorated WS2 hybrid for efficient Cr(VI) reduction
- Author
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Can Li, Yiqi Li, Zhihao Zhuge, Baibai Liu, Shiqing Xu, Lengyuan Niu, Chang Q. Sun, Xinjuan Liu, Lei Li, Yinyan Gong, and School of Electrical and Electronic Engineering
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Materials science ,General Physics and Astronomy ,WS2 ,Environmental pollution ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,Hydrothermal circulation ,chemistry.chemical_compound ,Methyl orange ,Absorption (electromagnetic radiation) ,Surfaces and Interfaces ,General Chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,0104 chemical sciences ,Surfaces, Coatings and Films ,chemistry ,Chemical engineering ,Electrical and electronic engineering [Engineering] ,Photocatalysis ,Degradation (geology) ,Charge carrier ,0210 nano-technology ,Visible Light Active Photocatalyst ,Visible spectrum - Abstract
Exploiting efficient visible light active photocatalyst is a great challenge with potential applications such as environmental pollution and solar energy conversion. Herein, a series of CaIn 2 S 4 /WS 2 hybrids was fabricated via a simple hydrothermal method. WS 2 as cocatalyst increases the visible light absorption and separation efficient of charge carrier at the interface, leading to the enhanced photocatalytic activity of CaIn 2 S 4 /WS 2 . CaIn 2 S 4 /20 wt% WS 2 hybrid shows the highest Cr(VI) reduction rate of 98% and methyl orange degradation rate of 96%. This work could offer some thought for designing and fabricating hybrid photocatalyst with high efficient and stable activity. Financial support from the province Natural Science Foundation of Zhejiang Province (No. LY18E060005, LY18E020007, LY19E020006 and LQ18E030005) is gratefully acknowledged.
- Published
- 2019
7. (H, Li)Cl and LiOH hydration: Surface tension, solution conductivity and viscosity, and exothermic dynamics
- Author
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Chuang Yao, Xinjuan Liu, Hengxin Fang, Yongli Huang, Yi Sun, Chang Q. Sun, and School of Electrical and Electronic Engineering
- Subjects
Materials science ,Solvation ,Thermodynamics ,02 engineering and technology ,Conductivity ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Ion ,Surface tension ,Contact angle ,Viscosity ,Electrical resistivity and conductivity ,Electrical and electronic engineering [Engineering] ,Materials Chemistry ,Contact Angle ,Physical and Theoretical Chemistry ,Chlorine Compounds ,0210 nano-technology ,Lone pair ,Spectroscopy - Abstract
We systematically examined the effect of (H, Li)Cl and LiOH solvation on the O:H[sbnd]O bond network deformation, surface tension (contact angle), solution electrical conductivity, thermomics, and viscosity evolution aiming to clarifying the functionalities for ions, lone pairs, and protons acting in these solutions. Results confirmed that H + and electron lone pair ‘:’ introduction turns out the (H 3 O + , OH − )·4H 2 O motifs and that the Li + and Cl − form each a hydration volume through the screened electrostatic polarization. The (H 3 O + , OH − )·4H 2 O turns an O:H[sbnd]O bond into the H ↔ H anti–HB that disrupts the HCl solution network and its surface tension and into the O:⇔:O super–HB compressor that raises the LiOH solution surface tension and viscosity, as well as the solution temperature during solvation. The Li + /Cl − ion reserves/reduces its hydration volume because of the complete/incomplete screen shielding by the ordered hydrating H 2 O dipoles and the Cl − ↔ Cl − repulsion at higher concentrations. The invariant/variant Li + /Cl − hydration volume dictates, respectively, the linear/nonlinear concentration dependence of the Jones–Dole viscosity. Except for the HCl/H 2 O surface tension and LiOH/H 2 O viscosity, the conductivity, surface tension, and viscosity of these solutions follow the Jones–Dole notion that underscores the faction of bond transition from the mode of water to hydration. Accepted version
- Published
- 2019
8. Stabilization of the Dual-Aromatic cyclo-N5– Anion by Acidic Entrapment
- Author
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Jun Chen, Chang Q. Sun, Sheng-Li Jiang, Lei Zhang, Yi Yu, Chuang Yao, School of Electrical and Electronic Engineering, and NOVITAS, Nanoelectronics Centre of Excellence
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Chemistry ,Pentazole ,Aromaticity ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Ring (chemistry) ,01 natural sciences ,Dual Aromaticity ,0104 chemical sciences ,Delocalized electron ,chemistry.chemical_compound ,Computational chemistry ,Electrophile ,Electrical and electronic engineering [Engineering] ,General Materials Science ,Physical and Theoretical Chemistry ,0210 nano-technology ,Benzene ,Pnictogen ,Lone pair ,Pentazole Anion - Abstract
Pentazole anion, the best candidate for full-nitrogen energetic materials, can be isolated only from acidic solution for unclear reasons, which hinders the high-yield realization of a full-nitrogen substance with higher energy density. Herein, we report for the first time the discovery of the dual aromaticity (π and σ) of cyclo-N5–, which makes the anion unstable in nature but confers additional stability in acidic surroundings. In addition to the usual π-aromaticity, similar to that of the prototypical benzene, five lone pairs are delocalized in the equatorial plane of cyclo-N5–, forming additional σ-aromaticity. It is the compatible coexistence of the inter-lone-pair repulsion and inter-lone-pair attraction within the σ-aromatic system that makes the naked cyclo-N5– highly reactive to electrophiles and easily broken. Only in sufficiently acid solution can the cyclo-N5– become unsusceptible to the electrophilic attack and gain extra stability through the formation of hydrogen-bonded complex from surrounding electrophiles; otherwise, the cyclo-N5– cannot be productively isolated. The dual aromaticity discovered in cyclo-N5– is expected to be universal for pnictogen five-membered ring systems. Accepted version Financial support from the National Natural Science Foundation of China (Nos. 11604017, 11572053, and U1730244), the Science Challenging Program of China (No. TZ2016001), and the National Supercomputing Center (Shenzhen) and helpful discussions with B.C. Hu, M. Gozin, M. Š ob, E. Hayward, C.Y. Zhang, J.G. Zhang and H.H. Zong are gratefully acknowledged.
- Published
- 2019
9. Discriminative ionic capabilities on hydrogen-bond transition from the mode of ordinary water to (Mg, Ca, Sr)(Cl, Br)2 hydration
- Author
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Chang Q. Sun, Hengxin Fang, Xinjuan Liu, Yongli Huang, Zhixu Tang, School of Electrical and Electronic Engineering, and Centre for Micro-/Nano-electronics (NOVITAS)
- Subjects
chemistry.chemical_classification ,Number fraction ,Hydrogen bond ,Phonon ,Electric Fields ,Solvation ,Ionic bonding ,Salt (chemistry) ,Hydrogen Bonds ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Crystallography ,chemistry ,Electrical and electronic engineering [Engineering] ,Materials Chemistry ,Physical and Theoretical Chemistry ,0210 nano-technology ,Spectroscopy - Abstract
It has been a long pursuit to discriminate the ionic roles of mono- and di-valent salt solutions in modulating the hydrogen bonding network and solution properties. We attended this issue by examining the effect of concentrated YX 2 (Y[dbnd]Mg, Ca, Sr; X[dbnd]Cl, Br) solvation on O:H–O bonds transition from the mode of ordinary water to hydration in terms of the number fraction f YX2 (C) and the segmental O:H–O bond phonon stiffness shift Δω(C) with C being the solute concentration. The invariant df Y (C) / dC at C ≤
- Published
- 2019
10. Electronic and magnetic behaviour of 2D metal structures of Y on Li(1 1 0) surface
- Author
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Li Lei, Chuang Yao, Zhongkai Huang, Maolin Bo, Cheng Peng, Chang Q. Sun, School of Electrical and Electronic Engineering, and Centre for Micro-/Nano-electronics (NOVITAS)
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Surface (mathematics) ,Work (thermodynamics) ,Materials science ,Two-dimensional Metals ,General Physics and Astronomy ,chemistry.chemical_element ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,Metal ,Adsorption ,Magnetic moment ,Relaxation (NMR) ,Surfaces and Interfaces ,General Chemistry ,Yttrium ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,0104 chemical sciences ,Surfaces, Coatings and Films ,Crystallography ,chemistry ,visual_art ,Electrical and electronic engineering [Engineering] ,visual_art.visual_art_medium ,Lithium ,0210 nano-technology ,Energy Shifts - Abstract
We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption Y atoms on Li(110) surfaces form two-dimensional (2D) geometric structures of hexagon, nonagon, solid hexagonal, quadrangle and triangle. The consistent with the magnetic moment are 6.66{\mu}B, 5.54{\mu}B, 0.28{\mu}B, 1.04{\mu}B, 2.81{\mu}B, respectively. In addition, this work could pave the way for design new 2D metals electronic and magnetic properties. Financial support was provided by the NSF (Grant No. 11747005), the Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJ1712299) and Yangtze Normal University (Grant No. 2016XJQN28 and 2016KYQD11).
- Published
- 2019
11. O:H N bond cooperativity in the energetic TATB under mechanical and thermal perturbation
- Author
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Zhibo Tong, Wei Sun, Chongyang Li, Zhixu Tang, Yongli Huang, Chuang Yao, Lei Zhang, and Chang Q. Sun
- Subjects
Materials Chemistry ,Physical and Theoretical Chemistry ,Condensed Matter Physics ,Spectroscopy ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials - Published
- 2022
12. Conferring all-nitrogen aromatics extra stability by acidic trapping
- Author
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Chongyang Li, Chuang Yao, Qingguan Song, Yongli Huang, Chang Q. Sun, and Lei Zhang
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Materials Chemistry ,Physical and Theoretical Chemistry ,Condensed Matter Physics ,Spectroscopy ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials - Published
- 2022
13. Discriminative ionic polarizability of alkali halide solutions: Hydration cells, bond distortion, surface stress, and viscosity
- Author
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Kostya Ostrikov, Chang Q. Sun, Wei Sun, Zhibo Tong, Yongli Huang, Maolin Bo, and Lei Li
- Subjects
Aqueous solution ,Materials science ,Hydrogen bond ,Ionic bonding ,Halide ,Condensed Matter Physics ,Alkali metal ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,Ion ,Viscosity ,Materials Chemistry ,Physical chemistry ,Molecule ,Physical and Theoretical Chemistry ,Spectroscopy - Abstract
Understanding the performance of individual ions in salt solutions and the consequence of ionic hydration on hydrogen bonding network distortion, surface stress, and solution viscosity remains great challenge. We show herein findings pertained to alkali halide YX solutions using differential phonon spectroscopy (X = Cl, Br, I; Y = Li, Na, K, Rb, Cs): (i) an ion occupies eccentrically the tetrahedrally-coordinated interstitial of water to form a (±:4H2O:6H2O) hydration cell without bonding to H2O molecules; (ii) ionic polarization shortens and stiffens the H-O bond while does the O:H nonbond contrastingly; (iii) the screening of the hydrating water dipoles limits the cation hydration cell to be size invariant while the inter-anion repulsion reduces its hydration volume by weakening the anionic long-range electric field when the ionic separation shrinks; and (iv) the polarization of cation and anion dictates respectively the linear and the nonlinear part of Jones-Dale’s viscosity and surface stress. Findings would provide profound impact to the understanding and deep engineering of water, ice, and aqueous solutions.
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- 2022
14. Water electrification: Principles and applications
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Chang Q. Sun
- Subjects
Materials science ,Hydrogen bond ,02 engineering and technology ,Surfaces and Interfaces ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Dissociation (chemistry) ,0104 chemical sciences ,Supersolid ,Colloid and Surface Chemistry ,Impurity ,Chemical physics ,Melting point ,Molecule ,Wetting ,Physical and Theoretical Chemistry ,0210 nano-technology ,Lone pair - Abstract
Deep engineering of liquid water by charge and impurity injection, charged support, current flow, hydrophobic confinement, or applying a directional field has becoming increasingly important to the mankind toward overcoming energy and environment crisis. One can mediate the processes or temperatures of molecular evaporation for clean water harvesting, H O bond dissociation for H2 fuel generation, solidification for living-organism cryopreservation, structure stiffening for bioengineering, etc., with mechanisms being still puzzling. We show that the framework of “hydrogen bonding and electronic dynamics” has substantiated the progress in the fundamental issues and the aimed engineering. The segmental disparity of the coupled hydrogen bond (O:H O or HB with “:” being lone pair of oxygen) resolves their specific-heat curves and turns out a quasisolid phase (QS, bound at −15 and 4 °C). Electrification shows dual functionality that not only aligns, orders, polarizes water molecules but also stretches the O:H O bond. The O:H O segmental cooperative relaxation and polarization shift the QS boundary through Einstein's relation, ΔΘDx ∝ Δωx, resulting in a gel-like, viscoelastic, and stable supersolid phase with raised melting point Tm and lowered temperatures for vaporization TV and ice nucleation TN. The supersolidity and electro structure ordering provide additional forces to reinforce Armstrong's water bridge. QS dispersion and the secondary effect of electrification such as compression define the TN for Dufour's electro-freezing. The TV depression, surface stress disruption, and electrostatic attraction raise Asakawa's molecular evaporability. Composition of opposite, compatible fields eases the H O dissociation and soil wetting. Progress evidences not only the essentiality of the coupled O:H O bond theory but also the feasibility of engineering water and solutions by programmed electrification.
- Published
- 2020
15. Electron and Phonon Spectrometrics
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Chang Q. Sun
- Subjects
Materials science ,Condensed matter physics ,Phonon ,Electron - Published
- 2020
16. Adatoms, Defects, and Kink Edges
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Chang Q Sun
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Condensed Matter::Quantum Gases ,Materials science ,Core electron ,Atomic orbital ,Bond strength ,Atom ,Physics::Atomic and Molecular Clusters ,Charge (physics) ,Electron ,Polarization (waves) ,Valence electron ,Molecular physics - Abstract
Atoms with even fewer neighbors perform both atomic like and bulk like associated with shorter and stronger interatomic bonds. The bond contraction raises the local charge and energy density and the bond strength gain deepens the local potential well and entraps the core electrons. The locally and densely entrapped core electrons in turn polarize the valence electrons. The subjective valence electron polarization occurs to those atoms with unpaired lone electrons in the s orbitals such as Rh, Au, Ag, Cu and the unpaired 4f145d46s2 (5d56s1 seems to be stable) electrons of the W adatoms and Mo(4d55s1) as well. However, the Co(3d74s2) with fully-occupied s electrons and the Re(5d56s2) with semi-occupied d electrons exhibit entrapment dominance. The undercoordination resolved valence electron entrapment or polarization laid foundations for the extraordinary catalytic ability of the excessively undercoordinated atoms and the dispersed single atom.
- Published
- 2020
17. Wonders of Multifield Lattice Oscillation
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Chang Q Sun
- Subjects
Spectral evolution ,Phonon ,Chemical physics ,Lattice (order) ,Perturbation (astronomy) ,Electron configuration ,Spectroscopy ,Electron spectroscopy - Abstract
Physical perturbation mediates material’s properties by relaxing the interatomic bonding and electron configuration in various bands. Phonon spectroscopy probes bond relaxation or bond tranformation from one equilibrium to another under perturbation and electron spectroscopy fingerprints bond-relaxation induced electronic configuration, which have important impact to chemistry, physics, and material engineer and science. However, extracting information from the phonon spectroscopic measurements and gaining consistent insight into the physics behind observations are still infancy compared to crystallography and surface morphology because of lacking basic regulations. Conventional decomposition of spectral peaks or empirical simulation of spectral evolution under perturbation provide limited information with freely adjustable parameters and debating mechanisms. The featured multifield phonon spectrometrics aims to extracting atomistic, local, and quantitative information on the bonding and nonbonding dynamics and their correlation to performance of a variety of substances under external perturbations.
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- 2020
18. Theory: Bond-Electron-Energy Correlation
- Author
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Chang Q Sun
- Subjects
Bond length ,Core charge ,Materials science ,Chemical physics ,Binding energy ,Electron ,Bond energy ,Polarization (electrochemistry) ,Valence electron ,Crystallographic defect - Abstract
Electron binding energy shift directly features the change of bond energy with coordination environments and chemical conditions, from which one can evaluate the local and quantitative information on the local bond length, bond energy, core charge entrapment and valence electron polarization. Bonds and electrons associated with undercoordinated adams, point defects, skins, and nanostructures follows the BOLS-NEP notion but bonds associated with the hetero-coordinated and the tetrahedrally-coordinated impurities and interfaces may subject to bond nature alteration and the local electrons may subject to entrapment or polarization.
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- 2020
19. Solid and Liquid Skins
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Chang Q Sun
- Subjects
Bond length ,Materials science ,X-ray photoelectron spectroscopy ,Chemical physics ,Binding energy ,Bond energy ,Cohesive energy - Abstract
Decomposition of the XPS profiles into components of sublayers derives information on the local bond length, bond energy, atomic cohesive energy, binding energy density, and the energy levels Eν(0) of an isolated atom and its shift with the coordination environment. The Eν(0) and Eν(12) remain constant and the atomic CN varies only with the layer order and surface registry, regardless of the skin chemical constituent. Atomic undercoordination induced bond contraction drives relaxation and reconstruction of the surface of a crystal.
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- 2020
20. Methodology: Parameterization
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Chang Q Sun
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- 2020
21. Theory: Multifield Oscillation Dynamics
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Chang Q Sun
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Physics ,Bond length ,symbols.namesake ,Chemical bond ,Condensed matter physics ,Phonon ,Excited state ,Binding energy ,symbols ,Bond energy ,Hamiltonian (quantum mechanics) ,Debye model - Abstract
A physical perturbation mediates intrinsically the performance of a substance through relaxing the length and energy of the chemical bonds and associated electrons in various energy bands. From the perspective of Fourier transformation, one can formulate the bond oscillation frequency ∆ω (z, d, E, μ) for a variety of materials by perturbing the Hamiltonian. Reproduction of the excited ∆ω by a perturbation xi such as bond-order-imperfection, electric polarization, compression, tension, and thermal activation turns out information on the bond length d(xi), bond energy E(xi), single-bond force-constant, binding energy density, mode cohesive energy, Debye temperature, elastic modulus, etc., complementing the electron spectrometrics. Exercises proved the immense power of the phonon spectrometrics in revealing the nature behind the lattice vibration in terms of multifield single-bond oscillation dynamics in liquid and solid phases.
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- 2020
22. Atomic Chains, Clusters, and Nanocrystals
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Chang Q Sun
- Subjects
Condensed Matter::Materials Science ,Monatomic gas ,Materials science ,Nanocrystal ,X-ray photoelectron spectroscopy ,Chemical physics ,Screening effect ,Physics::Atomic and Molecular Clusters ,Valence band ,Charge (physics) ,Polarization (electrochemistry) ,Quantum - Abstract
Like adatoms, monoatomic chain ends, and atomic clusters with even less-coordinated atoms demonstrate extraordinary properties due to dominance of stronger quantum entrapment and polarization. Consistency between quantum calculations and XPS/STS observations resolves the origin of the unusual performance of such even undercoordinated atoms. A combination of the XPS and AES, called APECS, refines the energy shifts of both the core band and the valence band with derived information of the screening effect and charge transport during reaction.
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- 2020
23. Probing Methods: STM/S, PES, APECS, XAS, ZPS
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Chang Q Sun
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Bond length ,X-ray absorption spectroscopy ,Valence (chemistry) ,Core charge ,Materials science ,Binding energy ,Energy level ,Bond energy ,Valence electron ,Molecular physics - Abstract
A set of analytical strategies has enabled atomistic, local, dynamic, and quantitative information on the bonding and electronic energetics induced by atomic under- and hetero-coordination. With the aids of the ZPS, one can purify the energy states with high precision without needing decomposition of the spectral peaks. APECS and NEXAS probe simultaneously the shifts of a core and the valence energy bands with provision of the screening and recharging information. Quantitative information includes the bond length, bond energy, core level shift, core charge entrapment and valence electron polarization, atomic cohesive energy, and binding energy density. Such a collection of information is fundamentally crucial to designing and synthesizing functional materials.
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- 2020
24. Hetero- and Under-Coordination Coupling
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Chang Q Sun
- Subjects
Materials science ,Chemical physics ,Polarization (electrochemistry) ,Quantum - Abstract
A combination of the hetero- and under-coordination forms a promising means of mediating the bonding and electronic dynamics and properties of a substance as the hetero- and under-coordination enhance each other on the charge entrapment and polarization. However, at a critical size, polarization may compensate or override quantum entrapment because of the polarization screens and splits the interatomic potentials.
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- 2020
25. Four-Stage Cu3O2 Bonding Dynamics
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Chang Q Sun
- Subjects
Phase transition ,Materials science ,Valence (chemistry) ,chemistry ,Annealing (metallurgy) ,Surface stress ,Desorption ,Ultimate tensile strength ,chemistry.chemical_element ,Total energy ,Oxygen ,Molecular physics - Abstract
VLLED has enabled quantification of the four-stage Cu3O2 pairing-tetrahedra formation in the Cu(001) surface transiting from O− to O2− with production of the missing rows, Cu-O-Cu chains, oppositely paired Cup crossing the missing rows. The surface stress turns from tensile in the O− derived first phase to the O2− derived second phase. The phase transition dynamics is beyond the scope of computations from the perspective of total energy minimization or structural optimization. Annealing relaxes the Cu3O2 bond geometry, the SPB, and the valence states accordingly while heating at a dull-red color de-hybridizes the sp orbits of oxygen, desorption will occur at higher temperatures.
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- 2020
26. Water and Aqueous Solutions
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Chang Q Sun
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Superheating ,Phase transition ,Aqueous solution ,Materials science ,Regelation ,Negative thermal expansion ,Hydrogen bond ,Solvation ,Thermodynamics ,Supercooling - Abstract
Phonon spectrometrics examination of the effect of pressure, temperature, molecular undercoordination, and charge injection by acid, base, and salt solvation establishes the regulations for the hydrogen bonding and electronic dynamics and the properties of the deionized water and aqueous solutions. Consistency between theory and measurements confirms the essentiality of the quasisolid phase of negative thermal expansion due to O:H–O segmental specific heat disparity, and the supersolid phase due to electrostatic polarization by ions injection or molecular undercoordination. Lewis acid and base solvation creates the H↔H anti–HB due to the excessive protons and the O:⇔:O super–HB because of the excessive lone pairs, respectively. The multifield mediation of the HB network results in anomalies of water ice and aqueous solutions such as ice friction, ice floating, regelation, superheating and supercooling, warm water speedy cooling, and critical conditions for phase transition. Extending the knowledge towards the deep engineering of liquid water would be promising.
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- 2020
27. Perspectives
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Chang Q Sun
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- 2020
28. Layered Structures
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Chang Q Sun
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- 2020
29. What makes an explosion happen?
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Chuang Yao, Lei Zhang, Yongli Huang, Chang Q. Sun, and School of Electrical and Electronic Engineering
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Materials science ,Explosive material ,FOS: Physical sciences ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,Hydrogen Bond ,Physics - Chemical Physics ,Materials Chemistry ,Physical and Theoretical Chemistry ,Lone pair ,Spectroscopy ,Chemical Physics (physics.chem-ph) ,Condensed Matter - Materials Science ,Aqueous solution ,Molecular Interaction ,Hydrogen bond ,Intermolecular force ,Solvation ,Materials Science (cond-mat.mtrl-sci) ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Alkali metal ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Chemical physics ,Intramolecular force ,Electrical and electronic engineering [Engineering] ,0210 nano-technology - Abstract
The presence of the nonbonding XH tension constrains and the presence of the anti or super hydrogen bond fosters the explosion in aqueous alkali and molten alkali halides; the combination of the coupled hydrogen bond and the repulsive anti or super hydrogen bond not only stabilzes the structure but also stores energy of the energetic molecular assemblies by shortening all covalent bonds., Comment: 4 figure, 3500 works
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- 2020
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30. Liquid Phase
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Chang Q Sun
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- 2020
31. Carbon Allotropes
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Chang Q Sun
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- 2020
32. Hetero-Coordinated Interfaces
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Chang Q Sun
- Subjects
Materials science ,Chemical physics ,Bond strength ,Impurity ,Alloy ,engineering ,Charge density ,engineering.material ,Bond formation ,Interface bonding ,Polarization (electrochemistry) ,Catalysis - Abstract
Hetero-coordinated bond formation changes the local bond strength and charge distribution. Polarization dominance reduces the CL and makes the alloy a donor-like catalyst with weakened interface mechanical strength; entrapment dominance does it contrastingly. The ZPS offers such a unique yet straightforward means that diagnosis the interface bonding and electronic dynamics in alloys, compounds, impurities, and interfaces for devising functional substance.
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- 2020
33. Principles: Bond-Band-Barrier Correlation
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Chang Q Sun
- Subjects
Quantitative Biology::Biomolecules ,chemistry.chemical_compound ,Electron pair ,Valence (chemistry) ,Molecular geometry ,Materials science ,chemistry ,Bond ,Oxide ,Density of states ,Tetrahedron ,Rectangular potential barrier ,Molecular physics - Abstract
Oxide tetrahedral bond formation with orbital occupation by the shared bonding and nonbonding electron pairs determine uniquely the bond geometry, valence density of states, and the surface potential barrier. Parameterization of all involved parameters as a function of the bond angle and length and the origin of the SPB not only simplified the calculations but also importantly ensured the solution approaching true situations.
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- 2020
34. Perspectives
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Chang Q Sun
- Published
- 2020
35. Sized Crystals
- Author
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Chang Q Sun
- Published
- 2020
36. Introduction
- Author
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Chang Q Sun
- Published
- 2020
37. Brillouin Zones, Effective Mass, Muffin-tin Potential, and Work Function
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Chang Q Sun
- Subjects
Physics ,Brillouin zone ,Dipole ,Effective mass (solid-state physics) ,chemistry ,Vacancy defect ,Bragg's law ,chemistry.chemical_element ,Work function ,Atomic physics ,Lambda ,Tin - Abstract
O-Cu(001) chemisorption derives the Cu3O2 pairing-tetrahedronand the Cup:O2−:CuP chains lined along the missing-raw edges, which roughen the SPB and the surface morphology. At the dipole site, The origin of the SPB moves \(\sqrt {2}z_{0}\) outwardly with \(\sqrt {2}\lambda_{0}\) saturation degree, at the atomic vacancy site, the SPB is characterized by \(z_{0} /\sqrt 2\) and \(\lambda_{0} /\sqrt 2\), with z0 and λ0 being the references for clean Cu(001) surface. Connecting the Bragg diffraction peaks results in the first and the second two-dimensional Brillouin zones with the 〈11〉 direction deformation corresponding to a 0.22 A dislocation of the Cup towards the MR. Matching the theoretical Brillouin zones derived the electronic effective mass of \(m_{1}^{*}\) = 1.10, and \(m_{2}^{*}\) = 1.14 at the boundaries.
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- 2020
38. VLEED Capability and Sensitivity
- Author
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Chang Q Sun
- Subjects
symbols.namesake ,Materials science ,Fourier transform ,Valence (chemistry) ,symbols ,Atomic units ,Electron spectroscopy ,Computational physics - Abstract
VLEED offers such a unique tool that collects information of bond geometry, valence density-of states (DOS), and SPB outside the second atomic layer with high sensitivity and reliability. Based on the principle of Fourier transformation, VLEED calculation derives consistent information obtained with electron spectroscopy, crystallography, and morphology on an atomic scale.
- Published
- 2020
39. Introduction
- Author
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Chang Q Sun
- Published
- 2020
40. Water Ice Compression: Principles and Applications
- Author
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Lei Li, Yongli Huang, Chang Q. Sun, Maolin Bo, Xi Zhang, and Jibiao Li
- Subjects
Phase boundary ,Physics::Optics ,FOS: Physical sciences ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,Regelation ,Phase (matter) ,Physics - Chemical Physics ,Materials Chemistry ,Physical and Theoretical Chemistry ,Spectroscopy ,Physics::Atmospheric and Oceanic Physics ,Phase diagram ,Chemical Physics (physics.chem-ph) ,Hydrogen bond ,Intermolecular force ,Relaxation (NMR) ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Condensed Matter - Other Condensed Matter ,Chemical physics ,Melting point ,0210 nano-technology ,Other Condensed Matter (cond-mat.other) - Abstract
The inter oxygen repulsion opposes compression minimizing the compressibility. Polarization enlarges the bandgap and the dielectric permittivity of water ice by raising the nonbonding states above the Fermi energy. Progress evidences the efficiency and essentiality of the coupled hydrogen bonding and electronic dynamics in revealing the core physics and chemistry of water ice, which could extend to other molecular crystals such as energetic materials., Comment: 15 k words, 118 refs, 17 figures
- Published
- 2020
- Full Text
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41. Origin of efficient oxygen reduction reaction on Pd monolayer supported on Pd-M (M=Ni, Fe) intermetallic alloy
- Author
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Ji Liu, Chang Q. Sun, Weiguang Zhu, School of Electrical and Electronic Engineering, and Centre for Micro-/Nano-electronics
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Materials science ,General Chemical Engineering ,Alloy ,Intermetallic ,02 engineering and technology ,Substrate (electronics) ,engineering.material ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Heterogeneous catalysis ,Oxygen Reduction Reaction ,01 natural sciences ,0104 chemical sciences ,Gibbs free energy ,Tetragonal crystal system ,symbols.namesake ,Electron transfer ,Monolayer ,Electrical and electronic engineering [Engineering] ,Electrochemistry ,symbols ,engineering ,Physical chemistry ,0210 nano-technology ,First-principle Calculations - Abstract
Intermetallic alloy has become a hot topic in heterogeneous catalysis due to improved activity and stability. We report here the results of Pd monolayer supported on face-centered tetragonal (fct) Pd-M (M = Ni or Fe) intermetallic alloy as cathode materials by first principle calculations. Adsorbed O2 is found to undergo hydrogenation process into OOH instead of direct dissociative mechanism. The oxygen reduction reaction (ORR) proceeds via four-electron transfer pathway on both surfaces. The enhanced activities are ascribed to moderate adsorption strength for ORR intermediates due to compression strain and substrate electron transfer. The dissolution potential analysis indicates that both Pd/PdNi(111) and Pd/PdFe(111) are stable under operating condition. Gibbs free energy analysis and barrier calculations suggest that the proposed Pd monolayer structures are promising for cathode material. These results can be useful in designing intermetallic Pd-M alloy as ORR electrocatalysts.
- Published
- 2018
42. DFT study on bimetallic Pt/Cu(1 1 1) as efficient catalyst for H2 dissociation
- Author
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Xiaofeng Fan, Ji Liu, Chang Q. Sun, and Weiguang Zhu
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Materials science ,Kinetics ,Inorganic chemistry ,General Physics and Astronomy ,Proton exchange membrane fuel cell ,02 engineering and technology ,Surfaces and Interfaces ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Dissociation (chemistry) ,0104 chemical sciences ,Surfaces, Coatings and Films ,Overlayer ,Anode ,Catalysis ,0210 nano-technology ,Efficient catalyst ,Bimetallic strip - Abstract
To design a catalyst for the dissociation of H2 with better CO-tolerance performance is very important for proton exchange membrane fuel cells (PEMFCs) towards high efficiency. With slab model, the catalytic properties of overlayer Pt on Cu substrate (Pt/Cu) are analyzed by first-principle calculations. The CO saturation coverage (40%) on Pt2/Cu is found to be lower than that of pure Pt (about 75%). The dissociation barrier from H2 to H is less than 0.4 eV under the saturation coverage of CO. On the basis of kinetics of proton formation, the CO-tolerance ability on double-layer Pt with Cu is found to be greatly improved compared with that on pure Pt. It is expected that Pt overlayer on Cu(1 1 1) is a potential anode material with lower cost for PEMFCs.
- Published
- 2018
43. Synergistic conversion and removal of total Cr from aqueous solution by photocatalysis and capacitive deionization
- Author
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Miao Wang, Likun Pan, Ting Lu, Xingtao Xu, Chang Q. Sun, and Shujin Hou
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Active carbon ,Materials science ,Aqueous solution ,Capacitive deionization ,General Chemical Engineering ,Metal ions in aqueous solution ,Inorganic chemistry ,Direct current ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Industrial and Manufacturing Engineering ,0104 chemical sciences ,Dc voltage ,Photocatalysis ,Environmental Chemistry ,0210 nano-technology ,Absorption (electromagnetic radiation) - Abstract
A novel system combining photocatalysis and capacitive deionization (CDI) was proposed and used to efficiently remove the total Cr from the aqueous solution for the first time. MIL-53(Fe) with wide visible-light absorption was successfully prepared by a simple solvothermal method, and applied as positive photoelectrode material of the photocatalysis-CDI system (PCS) to convert Cr(VI) to Cr(III). Active carbon was used as negative electrode material to absorb Cr(III). An enhanced removal of Cr(VI) can be obtained by applying visible light irradiation and 1.3 V direct current (DC) voltage simultaneously and the Cr(VI) removal can reach a maximum value of 81.6%, much higher than those under individual 1.3 V DC voltage (39.4%) or visible light irradiation (54.2%), demonstrating the synergistic effect from CDI and photocatalysis. More importantly, effective removal of the total Cr with high removal ratio (72.2%) can be achieved, which is difficult to be realized using current other technologies. The strategy in this work provides a promising method for the complete removal of high-valence heavy metal ions.
- Published
- 2018
44. Phosphorus-doped 3D carbon nanofiber aerogels derived from bacterial-cellulose for highly-efficient capacitive deionization
- Author
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Ting Lu, Miao Wang, Likun Pan, Yanjiang Li, Chang Q. Sun, Xingtao Xu, and Yong Liu
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Materials science ,Carbon nanofiber ,Capacitive deionization ,Heteroatom ,chemistry.chemical_element ,02 engineering and technology ,General Chemistry ,Thermal treatment ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,chemistry.chemical_compound ,chemistry ,Chemical engineering ,Bacterial cellulose ,Specific surface area ,General Materials Science ,Cellulose ,0210 nano-technology ,Carbon - Abstract
Heteroatom doping is known as an effective strategy to improve the electrochemical performance of carbon materials. In this work, phosphorus (P)-doped carbon nanofiber aerogels (P-CNFA) were prepared from bacterial cellulose via freeze-drying and thermal treatment. The structure and electrochemical characterizations show that P-CNFA exhibit a porous, interconnected, well-organized 3D network structure and P doping can enhance the specific surface area, facilitate the charge transfer, and thus improve the specific capacitance and electrosorption capacity of CNFA. Especially, the electrosorption capacity of P-CNFA can reach up to a high value of 16.20 mg g−1 in 1000 mg L−1 NaCl solution, much higher than that of undoped CNFA (12.81 mg g−1). These results indicate that P-CNFA should be a promising candidate for capacitive deionization application.
- Published
- 2018
45. Arsenene nanoribbon edge-resolved strong magnetism
- Author
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Sanmei Wang, Chang Q. Sun, Xi Zhang, Yongli Huang, and School of Electrical and Electronic Engineering
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Physics ,Condensed matter physics ,Magnetism ,General Physics and Astronomy ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Unpaired electron ,Zigzag ,Ferromagnetism ,Electrical and electronic engineering [Engineering] ,Antiferromagnetism ,Density functional theory ,Physical and Theoretical Chemistry ,0210 nano-technology ,Spin (physics) ,Arsenene ,Quantum well - Abstract
We proposed a mechanism to induce strong magnetism of up to 10.92 emu g-1 in hexagonal-phase arsenene nanoribbon (AsNR) from the perspective of edge quantum entrapment. Consistency between bond-order-length-strength correlation (BOLS) theory and density functional theory (DFT) calculations verified that: (i) the edge bond contraction of 9.54% deepened the edge potential well of AsNR, (ii) a net charge of 0.06 e- transferred from the inner region to the edge; and (iii) the edge quantum well polarized the unpaired electron and the net spin (antiferromagnetic or ferromagnetic depending on the width) is localized at the zigzag edge. The finding sheds a light on applications of AsNR in magnetic storage devices.
- Published
- 2018
46. Hydrogen bond and surface stress relaxation by aldehydic and formic acidic molecular solvation
- Author
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Chang Q. Sun, Chuang Yao, Yongli Huang, Jiasheng Chen, Xi Zhang, and School of Electrical and Electronic Engineering
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Formic acid ,Inorganic chemistry ,Solvation ,02 engineering and technology ,010402 general chemistry ,Photochemistry ,01 natural sciences ,Aldehyde ,Hydrogen Bond ,symbols.namesake ,chemistry.chemical_compound ,Materials Chemistry ,Physical and Theoretical Chemistry ,Lone pair ,Spectroscopy ,chemistry.chemical_classification ,Hydrogen bond ,Intermolecular force ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Solvent ,chemistry ,Engineering::Electrical and electronic engineering [DRNTU] ,symbols ,van der Waals force ,0210 nano-technology - Abstract
Solvation of aldehydes and formic acids has an important impact to health care because these additives can damage DNA and denature proteins causing cancers with the mechanism behind remaining great challenge. From the perspective of solvent hydrogen bond (O:HO or HB with “:” being the electron lone pair of oxygen) transition from the mode of the ordinary water to the hydrating states, we examined the solvation bonding dynamics and the solute capabilities of O:HO bond and surface stress transition using differential Raman spectroscopy and contact angle detection. Results suggest that besides the short-range O:H van der Waals (vdW) bond, the H ↔ H and O: ⇔ :O repulsive intermolecular interactions, and the molecular dipolar polarization play important roles in disrupting the solution network and surface stress. Observations may infer the manner of DNA fragmentation by aldehyde and formic acid disruption. Accepted version
- Published
- 2018
47. Energy absorbancy and freezing-temperature tunability of NaCl solutions during ice formation
- Author
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Xin Wei, Kostya Ostrikov, Yongli Huang, Yongzhi Wang, Yanjun Shen, Chang Q. Sun, Yutian Shen, and Lei Li
- Subjects
Phase transition ,Range (particle radiation) ,Materials science ,Hydrogen bond ,Condensed Matter Physics ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,Ion ,Supersolid ,Chemical physics ,Phase (matter) ,Materials Chemistry ,Molecule ,Physical and Theoretical Chemistry ,Saturation (chemistry) ,Spectroscopy - Abstract
Freezing-thawing cycling of salt solutions is ubiquitously important to fields varying from biochemistry to agriculture, climate, and geological engineering. However, understanding the dynamics of energy exchange and freezing-temperature TN shift during phase transition of the concentrated solutions remains elusive despite intensive investigations since the discovery of Homeister series in 1888. Here we address this issue by focusing on the performance of the hydrogen bond (O:H O) in the fraction fS molecules of the hydrating supersolid phase and in the remaining fraction fO molecules of the pristine phase during NaCl solution ice formation. The supersolid formation is related to the effect of ionic polarization that shortens and stiffens the H O bond, while lengthening and weakening the O:H non-bonding interactions in the hydration cells. The supersolid phase is gel-like, less dense, viscoelastic, and mechanically and thermally stable. We demonstrate that the polarization-weakening of the O:H non-bonding interactions of the supersolid phase reduces the TN of the solution and that the H O cooling contraction in the quasisolid (QS) phase of the pristine water absorbs energy during the Liquid-QS-Ice transition of solution. At fS = 1, neither TN nor energy absorption is resolved within the range of 273 ± 20 K. The least saturation number of molecules is 10 per pair of Na+ and Cl− ions. These findings shall help to develop solutions with tunable TN for practical applications and to understand the mechanism of energy exchange during phase transition in the temperature and time domains.
- Published
- 2021
48. NaX solvation bonding dynamics:hydrogen bond and surface stress transition (X = HSO4, NO3, ClO4, SCN)
- Author
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Yong Zhou, Xinjuan Liu, Yuan Zhong, Yongli Huang, Chang Q. Sun, and Xi Zhang
- Subjects
Chemistry ,Phonon ,Hydrogen bond ,Relaxation (NMR) ,Solvation ,Ionic bonding ,Thermodynamics ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Solvent ,symbols.namesake ,Crystallography ,Materials Chemistry ,symbols ,Molecule ,Physical and Theoretical Chemistry ,0210 nano-technology ,Raman spectroscopy ,Spectroscopy - Abstract
Raman phonon differential spectrometrics (DPS) and contact angle measurements resolved that solvation of the NaX (X = HSO4, NO3, ClO4, SCN) complex salts stiffens the H O stretching phonon from 3200 to ~ 3500 cm− 1 and softens the O:H nonbond phonon from 180 to ~ 70 cm− 1 with rising of solution surface stress. The solute capability of bond transition in terms of the fraction coefficient, follows the relation, fNaX(C) ∝ 1-exp(− C/C0) towards saturation, with C being the solute concentration and C0 the decay constant. Observations evidence that: (i) the solute ionic field electrification aligns, stretches, and polarizes its neighboring H2O molecules, which shortens the H O bond but lengthens the O:H nonbond via O O Coulomb repulsion; (ii) the effect of X− electrification on the O:H O bond relaxation varies with solute type and solute concentration. Exercises not only verify the essentiality of solvent O:H O bond cooperative relaxation and polarization but also demonstrate the power of DPS that resolves processes occurred upon solvation.
- Published
- 2017
49. Highly efficient photocatalytic degradation of different hazardous contaminants by CaIn2S4-Ti3C2Tx Schottky heterojunction: An experimental and mechanism study
- Author
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Xinjuan Liu, Can Li, Xingtao Xu, Taiqiang Chen, Yusuke Yamauchi, Zeid A. ALOthman, Yinyan Gong, Joseph G. Shapter, Lengyuan Niu, Chang Q. Sun, Zhihao Zhuge, and Shiqing Xu
- Subjects
Materials science ,General Chemical Engineering ,Schottky diode ,Heterojunction ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Photochemistry ,01 natural sciences ,Redox ,Industrial and Manufacturing Engineering ,0104 chemical sciences ,Tetracycline Hydrochloride ,Photocatalysis ,Environmental Chemistry ,Degradation (geology) ,0210 nano-technology ,Absorption (electromagnetic radiation) ,Visible spectrum - Abstract
The low charge transfer efficiency of isolated semiconductors is an urgent challenge in the photocatalytic degradation of hazardous contaminants. In this work, CaIn2S4/MXene Ti3C2Tx Schottky heterojunctions are synthesized via a simple hydrothermal method and applied for tetracycline hydrochloride degradation and Cr(VI) reduction. Results show that Ti3C2Tx as a cocatalyst can limit the charge recombination and boost the absorption of visible light, thus promoting the photocatalytic efficiency of pure CaIn2S4. An optimized CaIn2S4-Ti3C2Tx hybrid has the highest catalytic rate in the degradation of tetracycline hydrochloride (96%) and reduction of Cr(VI) (98%). Studies probing the mechanism indicate that the photogenerated superoxide radicals and holes play a key role in the tetracycline hydrochloride degradation process, while electrons are core to the Cr(VI) reduction reaction. Besides the high photocatalytic efficiency, the CaIn2S4-Ti3C2Tx hybrids also exhibit outstanding photo-stability in the present conditions, suggesting the potential for practical use.
- Published
- 2021
50. A short-range disordered defect in the double layer ice
- Author
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Le Jin, Yu Zhu, Wei Feng, Zhigang Wang, Chang Q. Sun, Xinrui Yang, Yanchao Wang, and Zhiyuan Zhang
- Subjects
Double layer (biology) ,Range (particle radiation) ,Materials science ,Hydrogen bond ,02 engineering and technology ,Interaction energy ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Chemical physics ,Metastability ,Materials Chemistry ,Molecule ,Density functional theory ,Physical and Theoretical Chemistry ,0210 nano-technology ,Spectroscopy ,Quantum tunnelling - Abstract
A localized, metastable, 5775-type defect is uncovered in the double-layer ice with and without Au(1 1 1) support from density functional theory calculations. Without destroying the total number conservation of the hydrogen bonds in the hexagonal ice, the defect only dislocates the molecules by 0.08 A associated with a 3.27% difference of the interaction energy. The high energy barrier, low quantum tunneling and thermal transporting probabilities hindered the transformation from the 6666 to the 5775 structures. This finding indicates that the defected ice is stable, and it tends to form during the ice growth instead of post-grown process.
- Published
- 2021
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