Facet-dependent photocatalytic decomposition of N2O on the anatase TiO2: a DFT study

Nanoscale ◽  
2018 ◽  
Vol 10 (13) ◽  
pp. 6024-6038 ◽  
Author(s):  
Lu Wang ◽  
Weiyu Song ◽  
Jianlin Deng ◽  
Huiling Zheng ◽  
Jian Liu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Photocatalytic Decomposition

The reaction mechanism of N2O photoreduction reaction to N2 on the anatase TiO2 (101) and (001) facets has been investigated.

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides

DFT Study of deNOxReactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

2009 ◽  
Vol 113 (24) ◽  
pp. 6730-6739 ◽  
Author(s):  
Chun-Yi Sung ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Dft Study

DFT Study of the 1-Octene Metathesis Reaction Mechanism with WCl6/C Catalytic System

2008 ◽  
Vol 112 (20) ◽  
pp. 4636-4643 ◽  
Author(s):  
Dilek Yüksel ◽  
Bülent Düz ◽  
Fatma Sevin
Keyword(s):  
Reaction Mechanism ◽  
Catalytic System ◽  
Dft Study ◽  
Metathesis Reaction

DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH) + MoO2

2020 ◽  
Vol 139 (8) ◽  
Author(s):  
Xiaozhen Gao ◽  
Yu Pang ◽  
Jing Yang ◽  
Xiaochun Yang ◽  
Yulong Shen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Study
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