Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100) surface by introducing embedded Co nanoclusters as promoters: A DFT study

2018 ◽  
Vol 427 ◽  
pp. 837-847 ◽  
Author(s):  
Mei Qiu ◽  
Huilin Tao ◽  
Yali Li ◽  
Yi Li ◽  
Kaining Ding ◽  
...  
Keyword(s):  
Co Hydrogenation ◽  
Dft Study

DFT study of In2O3-catalyzed methanol synthesis from CO2 and CO hydrogenation on the defective site

2018 ◽  
Vol 42 (5) ◽  
pp. 3293-3300 ◽  
Author(s):  
Maobin Dou ◽  
Minhua Zhang ◽  
Yifei Chen ◽  
Yingzhe Yu
Keyword(s):  
Methanol Synthesis ◽  
Co Hydrogenation ◽  
Dft Study

The activity of CO hydrogenation is higher than that of CO2 hydrogenation on the defective In2O3 surface.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Formation/Fate of Reactive Metabolites from General Anesthetics and A Comparison of Toxic and Non-Toxic Analogues: A DFT Study

2013 ◽  
Vol 6 (4) ◽  
pp. 221-234 ◽  
Author(s):  
Sonam Bhatia ◽  
Vaibhav Dixit ◽  
Harish Jangra ◽  
Prasad Bharatam
Keyword(s):  
Dft Study ◽  
Reactive Metabolites ◽  
General Anesthetics
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