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To improve the ferroelectric photovoltaic characteristic of bismuth sodium titanate-based lead-free ceramics. The B-site Mo-doped Na0.5, Bi0.5 (Ti1-x Mox) O3 (BNT-Mox, the value of x is 0 to 0.02) lead-free ferroelectric ceramic was synthesized by the conventional solid state reaction method. The optical band gap of the ceramic was researched by XRD, Raman spectroscopy, absorption spectroscopy, combining the calculations based on first-principles density functional theory (DFT). The experiment results show that with the increase of the content, the optical band gap decreases firstly and then increases. The minimum value of band gap is 2.33 eV when x = 1% and the maximum value of light absorption intensity is 69%. The DFT calculation results of the band structure and density of states show that the band gap is shifted from indirect to direct mode by the Mo 4d orbit after the Mo doped, and led to the decrease of band gap. There is a competitive relationship between the impurity energy level caused by Mo doping and the Moss-Bolstein effect in band gap regulation, which could control the band structure of BNT effectively. [ABSTRACT FROM AUTHOR]

Electronic structure, thermodynamics, and thermoelectric properties of β -BaCu 2 S 2 with naturally layered structure have been systematically investigated by using first-principles calculations and the Boltzmann transport theory. Our calculated results show that the Ba–S bonding interactions play an important role in determining the structural stability of β -BaCu 2 S 2 considering the Cu–S and Cu–Cu antibonding states at the top of valence band. Thermoelectric transport properties of β -BaCu 2 S 2 are significantly anisotropic depending on the crystallographic orientation. The slow carrier mobility, especially that along the c axis, would be responsible for its relatively low thermoelectric figure of merit. Metal doping is expected to be an effective route to improve the thermoelectric properties of β -BaCu 2 S 2 significantly through enhancing its electrical conductivity. [ABSTRACT FROM AUTHOR]

In this paper, we report a careful study of the properties and mechanisms of a 2LiBH4–MgH2 composite with a niobium oxide (Nb2O5) additive. It was found that directly milling with a small amount of the Nb2O5 additive exerted a negligible effect on the dehydrogenation kinetics of the 2LiBH4–MgH2 composite in the first cycle. However the recycled sample showed notable property advantages over the neat 2LiBH4–MgH2 composite. Phase/chemical state analyses and control experiments were conducted to gain insight into the chemical transformation of the Nb-containing species. It was found that the Nb2O5 additive reacted with LiBH4 to form a niobium boride (NbB2) heterogeneous nucleation agent, via a niobium hydride (NbH2) intermediate, in the dehydrogenation process of the composite sample. The retarded formation of the NbB2 is a major mechanistic reason for the observed drastic property change of the composite upon cycling. As a solution, we employed a novel three-step method to controllably promote the formation of the targeted NbB2 species and improve its dispersion state. As expected, the 2LiBH4–MgH2–0.08Nb2O5 composite sample, prepared using the new method, exhibits rapid dehydrogenation kinetics and high cyclic stability, which compare favorably with the literature results of the 2LiBH4–MgH2 composites with transition metal additives. [ABSTRACT FROM AUTHOR]

Abstract: The pressure-induced phase transformations in LiNH2 have been studied by using ab initio total-energy calculations and evolutionary structure prediction simulations. Two stable high-pressure polymorphs of LiNH2 are found: β-LiNH2 (orthorhombic, NaNH2-type, Fddd) and γ-LiNH2 (orthorhombic, P21212). The β→γ structural transition occurs at 10.7GPa, which is in good agreement with experimental observation. Further analysis of the structural properties, charge density distribution, and calculated phonon density of states indicates that the possibility of the N–H⋯N hydrogen bond occurring in the high-pressure γ-LiNH2 is extremely high. The existence of hydrogen bond weakens the N–H polar covalent bonds within NH2 groups, which can facilitate the hydrogen desorption. [Copyright &y& Elsevier]

Heterostructured AgBr/Bi 2 Sn 2 O 7 photocatalysts were synthesized successfully via the ultrasonic-assisted chemical precipitation method. XRD, FT-IR, FE-SEM, TEM, XPS, UV–vis-DRS and PL spectroscopy were used to characterize the phase structure, morphology, chemical composition, oxidation state, and optical properties of AgBr/Bi 2 Sn 2 O 7 heterojunction. The photocatalytic activity of as-prepared catalysts was evaluated by the degradation of RhB under visible light irradiation. The obtained AgBr/Bi 2 Sn 2 O 7 composite with the 1:1 molar ratio exhibited significantly enhanced photocatalytic performance. Further first-principles calculations indicated that the hybridization interaction between Ag and O atoms at AgBr/Bi 2 Sn 2 O 7 interface is expected to be beneficial for enhancing the charge transfer and improving the photocatalytic activity of heterostructured composites. [ABSTRACT FROM AUTHOR]

Abstract: In this study, activated carbon (AC) was added to the 2LiBH4–MgH2 composite and examined with respect to its effect on the hydrogen storage properties of the system. Our study found that AC is an effective additive for promoting the reversible dehydrogenation of the 2LiBH4–MgH2 composite. A series of control experiments were carried out to optimize the sample preparation method, milling time and addition amount of AC. In comparison with the neat LiBH4–MgH2 system, the LiBH4–MgH2–AC composite prepared under optimized conditions exhibits enhanced dehydrogenation kinetics, improved cyclic stability and particularly, eliminated incubation period between the two dehydrogenation stages. A combination of phase/microstructure/chemical state analyses has been conducted to gain insight into the promoting effect of AC on the reversible dehydrogenation of the 2LiBH4–MgH2 system. Our study found that AC exerts its promoting effect via tailoring nanophase structure of the 2LiBH4–MgH2 composite. [Copyright &y& Elsevier]

Understanding the mechanism of the insulator-metal transition (IMT) in VO2 is a necessary step in optimising this material's properties for a range of functional applications. Here, Rietveld refinement of synchrotron X-ray powder diffraction patterns is performed on thermochromic V1-xWxO2 (0.0 ≤ x ≤ 0.02) nanorod aggregates over the temperature range 100 ≤ T ≤ 400 K to examine the effect of doping on the structure and properties of the insulating monoclinic (M1) phase and metallic rutile (R) phase. Precise measurement of the lattice constants of the M1 and R phases enabled the onset (Ton) and endset (Tend) temperatures of the IMT to be determined accurately for different dopant levels. First-principles calculations reveal that the observed decrease in both Ton and Tend with increasing W content is a result of Peierls type V-O-V dimers being replaced by linear W-O-V dimers with a narrowing of the band gap. The results are interpreted in terms of the bandwidth-controlled Mott-Hubbard IMT model, providing a more detailed understanding of the underlying physical mechanisms driving the IMT as well as a guide to optimising properties of VO2-based materials for specific applications.

The pyrochlore-type (Sr 0.6 Bi 0.305 ) 2 Bi 2 O 7 (SBO), containing Bi 3+ and Bi 5+ mixed valent states, was recently found to be used as a new visible light responsive photocatalyst. Novel SBO/SnO 2 heterostructured composites were synthesized through a facile one-step hydrothermal method. The phase structure, morphology, chemical composition, and optical properties of the obtained samples were characterized by XRD, SEM, TEM, XPS, and UV-vis DRS. Compared to pure SBO and SnO 2 , the synthesized SBO/SnO 2 composites exhibited significantly enhanced photocatalytic efficiency. The results indicated that the photoinduced holes and superoxide radicals play a dominant role and are the main reactive species during the degradation of Methylene Blue (MB) solution under visible light irradiation. Heterojunctions, formed in samples, directly contribute to the improvement of photocatalytic efficiency of SBO/SnO 2 composites, since it not only broadens the light response range, but also accelerates the separation of photogenerated carriers., Competing Interests: The authors declare no conflict of interest.

To investigate the H 2 purification mechanism of V membranes, we studied the adsorption, dissociation, and diffusion properties of H in V, an attractive candidate for H 2 separation materials. Our results revealed that the most stable site on the V (1 0 0) surface is the hollow site (HS) for both adsorbed H atoms and molecules. As the coverage range increases, the adsorption energy of H 2 molecules first decreases and then increases, while that of H atoms remains unchanged. The preferred diffusion path of atoms on the surface, surface to first subsurface, and first subsurface to second subsurface is HS → bridge site (BS) → HS, BS → BS, and BS → tetrahedral interstitial site (TIS) → BS, respectively. In the V bulk, H atoms occupy the energetically favourable TIS, and diffuse along the TIS → TIS path, which has a lower energy barrier. This study facilitates the understanding of the interaction between H and metals and the design of novel V-based alloy membranes., Competing Interests: The authors declare that they have no conflicts of interest., (© 2019 THE AUTHORS. Published by Elsevier BV on behalf of Cairo University.)

First-principles calculations and the method of climbing-image nudged elastic band were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior in the Nb 16 H phase. The Nb 12 Mo 4 H phase (26.5 at% Mo) was found to be the most thermodynamically stable structure, with a low Δ H f value (-0.26 eV) and high elastic modulus. Calculations revealed that the tetrahedral interstitial site (TIS) was the predominant location of H in both Nb 16 H and Nb 12 Mo 4 H phases. The calculated H-diffusion energy barrier and the diffusion coefficient of the Nb 12 Mo 4 H phase were 0.153 eV and 5.65 × 10 -6 cm 2 s -1 (300 K), respectively, which suggest that the addition of Mo would lead to a lower energy barrier and high diffusion coefficients for the Nb 16 H phase, thus improving the hydrogen-permeation properties of Nb metal., Competing Interests: None., (This journal is © The Royal Society of Chemistry.)