4,212 results on '"DENSITY functional theory"'
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2. Comparative study of methanol adsorption and decomposition on Pt and Ni decorated TiO2(110) surfaces using first principles
3. CO2 hydrogenation to HCOOH on PdZn surface and supported PdZn Cluster: A Comparative DFT study
4. Understanding voltage variation in interface corrosion reactions: A theoretical approach based on PDM and DFT
5. The enhanced adsorption towards CO2 via ammonification and mechanism investigation for covalent triazine porous material based on density functional theory study
6. Mechanistic understanding of self-limiting oxidation behavior of copper nanowires with dense twin boundaries
7. High electrocatalytic performance of PtFeCoNiIr high-entropy alloys for alkaline hydrogen oxidation reactions
8. Rational design of trimetallic single-cluster catalysts for efficient electrocatalytic reduction of CO2
9. Volatile biomarker detection using metal-decorated silicon nanowires for environmental and biomedical applications: A DFT study
10. Two-dimensional π-conjugated metal–organic frameworks as highly efficient catalysts for CO2 electroreduction
11. Theoretical screening of single-metal atom deposited on 2D BC3N2 monolayers for NO electrocatalytic reduction to NH3
12. Ab initio study of atomically dispersed catalysts on original and B-doped corrugated carbon nitride surface for effective nitrogen reduction
13. DFT study of oxygen reduction reaction activity and stability on Mn-Ni dual-atom electrocatalysts anchored at graphene edges
14. Tunable electronic structures and oxygen electrocatalytic mechanisms in Fe-N-C catalysts doped with B, P, S, and O heteroatoms
15. Study of super capacitive energy storage properties of VS2 electrode materials
16. The sulfur fixation mechanisms of COS and SO2 on perfect and defect surfaces of CaO (001) investigated by DFT combined with XPS
17. Promotion or inhibition? The effects of adsorbed oxygen species on methane activation over dilute alloys
18. Design of disordered cathode hosts for lithium-sulfur batteries using two-dimensional sulfides
19. Nonmetal doping of HfS2 monolayers for enhanced adsorption and diffusion of Li and Na ions in anode materials for alkali-ion batteries
20. Rational doping regulation of Cu(OH)2 and Cu3P obtained by three-step continuous transformation for overall water splitting
21. Resolving adsorption mechanism of sodium polysulfides on Tim+1CmO2 MXenes for application in sodium-sulfur batteries: A first-principles study
22. Enhanced H2 Sensing Mechanisms of β-Ga2O3: Electrical Sensitivity and Surface Reactivity
23. Enhanced C–C coupling in CO2 electroreduction on dual-atom catalysts modified by bridge O/OH
24. Density functional theory study of transition metal dual-atom anchored phthalocyanine as high-performance electrocatalysts for carbon dioxide reduction reaction
25. New perspective on the electrodeposition of Pb, Cd and Zn in electrode modified with bismuth film: A theoretical–experimental approach
26. Construction of P−N charge-transfer bridge in porous g-C3N4 for highly efficient visible-light-driven photocatalytic N2 fixation
27. First-principles calculation of electronic properties and diffusion barriers of Sc2CCl2 and Sc2CF2 for metal (Li, Na, K) ion batteries
28. Predicting the adsorption and reduction of NO2 on Sr-doped CeO2(1 1 1) using first-principles calculations
29. Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor
30. Highly selective nitrogen dioxide gas sensing of ReS2 nanosheets: A first-principles study
31. Sulfonic acid (SO3H) functionalized two-dimensional MoS2 nanosheets for electrocatalytic hydrogen generation
32. A density functional theory study of the CO oxidation on Pt1 supported on PtX2 (X = S, Se, Te)
33. Role of van der Waals interactions on the binding energies of 2D transition-metal dichalcogenides
34. Pd12Ag1 nanoalloy on dendritic CNFs catalyst for boosting formic acid oxidation
35. First-principles design of an ultralow frictional interface of a black phosphorus and graphene heterostructure with oxide functionalization and high-pressure conditions
36. Effects of Sb2O3 polymorphism on the performances for electrocatalytic H2O2 production via the two-electron water oxidation reaction
37. Transition metal single-atom supported on PC3 monolayer for highly efficient hydrogen evolution reaction by combined density functional theory and machine learning study
38. Sensing applications of GeBi nanosheet for environmentally toxic/non-toxic gases: Insights from density functional theory calculations
39. Coordination environment engineering of graphene-supported single/dual-Pd-site catalysts improves the electrocatalytic ORR activity
40. Nitrogenated Holey Graphene (C2N-h2D): An excellent sensor for neurotransmitter amino acids
41. Adsorption selectivity of TiCl4 precursor on Pt surfaces for atomic layer deposition via density functional theory
42. Plasmonic coated spindle-shaped MIL-88A(Fe) ternary composites heterojunction for photocatalytic degradation of tetracycline: Mechanism studies and theoretical calculation
43. Effect of surface functional group over tungsten carbide MXene for efficient NH3 gas sensing using density functional theory
44. Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study
45. SO2 adsorption and conversion on pristine and defected calcite {1 0 4} surface: A density functional theory study
46. Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties
47. Assessing the role of surface carbon on the surface stability and reactivity of β-Mo2C catalysts
48. Theoretical investigation on electrocatalytic reduction of CO2 to methanol and methane by bimetallic atoms TM1/TM2-N@Gra (TM = Fe, Co, Ni, Cu)
49. Ligands dependent electrocatalytic nitrogen reduction performance in d-π conjugated molecules
50. Atomistic insights on hydrogen plasma treatment for stabilizing High-k/Si interface
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