A Density Functional Study of the Methanol Synthesis at an Oxygen Vacancy on the Polar ZnO(0001̅) Surface

2009 ◽  
Vol 113 (4) ◽  
pp. 1418-1425 ◽  
Author(s):  
Guido Rossmüller ◽  
Volker Kleinschmidt ◽  
Jörg Kossmann ◽  
Christof Hättig
Keyword(s):  
Oxygen Vacancy ◽  
Methanol Synthesis ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Density Functional Study of Methanol Synthesis from CO Hydrogenation on Cu-Based Catalysts

2021 ◽  
Vol 10 (1) ◽  
pp. 20200051
Author(s):  
Zhenguo Xia ◽  
Xiaochen Duan ◽  
Yan Yao ◽  
Geng Chen ◽  
Yingying Zhu
Keyword(s):  
Methanol Synthesis ◽  
Density Functional ◽  
Co Hydrogenation ◽  
Functional Study ◽  
Density Functional Study

Oxygen vacancy defects in tantalum pentoxide: a density functional study

2003 ◽  
Vol 69 (2-4) ◽  
pp. 190-194 ◽  
Author(s):  
R. Ramprasad ◽  
Michael Sadd ◽  
Doug Roberts ◽  
Tom Remmel ◽  
Mark Raymond ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Density Functional ◽  
Tantalum Pentoxide ◽  
Functional Study ◽  
Density Functional Study ◽  
Vacancy Defects

scholarly journals Oxygen vacancy in ZnO- w phase: pseudohybrid Hubbard density functional study

2020 ◽  
Vol 32 (31) ◽  
pp. 315503
Author(s):  
Ivan I Vrubel ◽  
Anastasiia A Pervishko ◽  
Dmitry Yudin ◽  
Biplab Sanyal ◽  
Olle Eriksson ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Methanol Synthesis from H2and CO2on a Mo6S8Cluster: A Density Functional Study†

2010 ◽  
Vol 114 (11) ◽  
pp. 3888-3895 ◽  
Author(s):  
Ping Liu ◽  
YongMan Choi ◽  
Yixiong Yang ◽  
Michael G. White
Keyword(s):  
Methanol Synthesis ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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