Density Functional Theory Investigation of the Role of Cocatalytic Water in Methane Steam Reforming over Anatase TiO2 (101)

2018 ◽  
Vol 57 (24) ◽  
pp. 8131-8143 ◽  
Author(s):  
Alec Hook ◽  
Timothy P. Nuber ◽  
Fuat E. Celik
Keyword(s):  
Density Functional Theory ◽  
Steam Reforming ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Methane Steam Reforming ◽  
Functional Theory ◽  
Methane Steam

Enhanced molecular adsorption of ethylene on reduced anatase TiO2 (001): role of surface O-vacancies

RSC Advances ◽  
2016 ◽  
Vol 6 (95) ◽  
pp. 92241-92251 ◽  
Author(s):  
Ganes Shukri ◽  
Wilson Agerico Diño ◽  
Hermawan K. Dipojono ◽  
Mohammad Kemal Agusta ◽  
Hideaki Kasai
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Molecular Adsorption ◽  
Surface Oxygen ◽  
Functional Theory ◽  
Surface Oxygen Vacancy

A density functional theory (DFT)-based study of ethylene (C2H4) adsorption on a reduced anatase titanium dioxide (TiO2) (001) surface, i.e., with a surface oxygen vacancy (Ovac), is presented.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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