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Computational study on the reactions of H
2
O
2
on TiO
2
anatase (101) and rutile (110) surfaces
Wen Fei Huang, P. Raghunath,
Ming-Chang Lin
應用化學系
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:
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2
O
2
on TiO
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anatase (101) and rutile (110) surfaces」主題。共同形成了獨特的指紋。
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Keyphrases
Rutile
100%
Hydrogen Peroxide
100%
Computational Study
100%
Anatase TiO2
100%
(110) Surface
100%
Adsorption
16%
First-principles Calculations
16%
TiO2 Surface
16%
Pre-oxidation
16%
Dehydration
16%
Density Functional Theory
16%
Adsorption Process
16%
Adsorption Mechanism
16%
Energy Barrier
16%
Potential Energy Profile
16%
Hydroxylated
16%
Dehydration Process
16%
Anatase (101) Surface
16%
Nudged Elastic Band Method
16%
Wave Approach
16%
MPW1PW91
16%
Material Science
Titanium Dioxide
100%
Hydrogen Peroxide
100%
Surface (Surface Science)
100%
Density
16%
Adsorption
16%
Engineering
Mols
100%
Potential Energy
25%
Functionals
25%
Energy Barrier
25%
Main Product
25%
Projected-Augmented-Wave
25%
Nudged Elastic Band Method
25%
Deoxidation
25%
Rate Constant
25%
Adsorption
25%
Chemistry
Titanium Dioxide
100%
Hydrogen Peroxide
100%
Potential Energy
12%
Rate Constant
12%
Density Functional Theory
12%
First Principle
12%
Energy Barrier
12%
Deoxidation
12%
formation
12%
Adsorption
12%
Chemical Engineering
Titanium Dioxide
100%
Hydrogen Peroxide
100%
Adsorption
12%