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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
*
*
此作品的通信作者
應用化學系
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:
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40
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
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anatase crystals」主題。共同形成了獨特的指紋。
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Keyphrases
Rutile
100%
Anatase TiO2
100%
Quantum Chemistry
100%
Hydrogenation
100%
Subsurface Layer
100%
Energy Barrier
75%
H2 Molecule
75%
Band Gap
50%
H Atoms
50%
High Pressure High Temperature
50%
Barrier Energy
50%
High Pressure
25%
Conduction Band
25%
Density of States
25%
Hydrogen Peroxide
25%
Water Splitting
25%
Mechanistic Studies
25%
Photocatalytic Activity
25%
Dissociative Adsorption
25%
Exothermicity
25%
State Analysis
25%
Thermochemistry
25%
High Temperature Condition
25%
Ti-O
25%
Moderately High Temperature
25%
Crystal Surface
25%
Hydrogen Storage
25%
O Vacancy
25%
Surface Species
25%
Incorporation Process
25%
DFT + U
25%
Hydrogen Incorporation
25%
Hydrogen-rich Water
25%
On-site Coulomb Interaction
25%
Periodic Density Functional Theory Calculations
25%
Projected Density of States
25%
Subsurface Oxygen
25%
H2 Diffusion
25%
Interstitial H
25%
Surface Disordering
25%
Chemistry
Titanium Dioxide
100%
Titanium Oxide
100%
Hydrogenation
100%
Energy Barrier
71%
formation
42%
Hydrogen
28%
Band Gap
28%
Density of State
28%
Photocatalytic Activity
14%
Density Functional Theory
14%
Dissociative Adsorption
14%
Conduction Band
14%
Thermochemistry
14%
Mechanistic Study
14%
Density Functional Theory
14%
Material Science
Titanium Oxide
100%
Hydrogenation
100%
Surface (Surface Science)
100%
Titanium Dioxide
83%
Density
50%
Water Splitting
16%
Catalyst Activity
16%
Chemical Engineering
Titanium Dioxide
100%
Titanium Oxide
100%
Hydrogenation
100%