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

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

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

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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