The Role of Atomic Vacancy on Water Dissociation over Titanium Dioxide Nanosheet: A Density Functional Theory Study

2012 ◽  
Vol 116 (3) ◽  
pp. 2477-2482 ◽  
Author(s):  
Chenghua Sun ◽  
Ting Liao ◽  
Gao Qing (Max) Lu ◽  
Sean C. Smith
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Density Functional ◽  
Water Dissociation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Atomic Vacancy

Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

2018 ◽  
Vol 32 (7) ◽  
pp. 7734-7744 ◽  
Author(s):  
Tong Zhao ◽  
Wenli Song ◽  
Chuigang Fan ◽  
Songgeng Li ◽  
Peter Glarborg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Bond ◽  
Density Functional Theory Study ◽  
Functional Theory

The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

2018 ◽  
Vol 428 ◽  
pp. 541-548 ◽  
Author(s):  
Jiang-Tao Liu ◽  
Ming-Fei Wang ◽  
Zhi-Hua Gao ◽  
Zhi-Jun Zuo ◽  
Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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