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Quantum chemical elucidation of the mechanism for hydrogenation of TiO
2
anatase crystals
P. Raghunath, W. F. Huang,
Ming-Chang Lin
*
*
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引文 斯高帕斯(Scopus)
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深入研究「Quantum chemical elucidation of the mechanism for hydrogenation of TiO
2
anatase crystals」主題。共同形成了獨特的指紋。
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Keyphrases
Anatase TiO2
100%
Band Gap
50%
Barrier Energy
50%
Conduction Band
25%
Crystal Surface
25%
Density of States
25%
DFT + U
25%
Dissociative Adsorption
25%
Energy Barrier
75%
Exothermicity
25%
H Atoms
50%
H2 Diffusion
25%
H2 Molecule
75%
High Pressure
25%
High Pressure High Temperature
50%
High Temperature Condition
25%
Hydrogen Incorporation
25%
Hydrogen Peroxide
25%
Hydrogen Storage
25%
Hydrogen-rich Water
25%
Hydrogenation
100%
Incorporation Process
25%
Interstitial H
25%
Mechanistic Studies
25%
Moderately High Temperature
25%
O Vacancy
25%
On-site Coulomb Interaction
25%
Periodic Density Functional Theory Calculations
25%
Photocatalytic Activity
25%
Projected Density of States
25%
Quantum Chemistry
100%
Rutile
100%
State Analysis
25%
Subsurface Layer
100%
Subsurface Oxygen
25%
Surface Disordering
25%
Surface Species
25%
Thermochemistry
25%
Ti-O
25%
Water Splitting
25%
Chemistry
Band Gap
28%
Conduction Band
14%
Density Functional Theory
14%
Density Functional Theory
14%
Density of State
28%
Dissociative Adsorption
14%
Energy Barrier
71%
formation
42%
Hydrogen
28%
Hydrogenation
100%
Mechanistic Study
14%
Photocatalytic Activity
14%
Thermochemistry
14%
Titanium Dioxide
100%
Titanium Oxide
100%
Material Science
Catalyst Activity
16%
Density
50%
Hydrogenation
100%
Surface (Surface Science)
100%
Titanium Dioxide
83%
Titanium Oxide
100%
Water Splitting
16%
Chemical Engineering
Hydrogenation
100%
Titanium Dioxide
100%
Titanium Oxide
100%