Adsorption of 5f-electron atoms (Th Cm) on graphene surface: An all-electron ZORA-DFT study

2017 ◽  
Vol 508 ◽  
pp. 159-166 ◽  
Author(s):  
Jiguang Du ◽  
Gang Jiang
Keyword(s):  
Dft Study ◽  
Graphene Surface

Catalytic oxidation degradation of formaldehyde on FeN3-graphene surface: A DFT study

2020 ◽  
Vol 534 ◽  
pp. 147594
Author(s):  
Zhijian Liu ◽  
Dewang Zhang ◽  
Guangya Jin ◽  
Weijie Yang
Keyword(s):  
Catalytic Oxidation ◽  
Dft Study ◽  
Graphene Surface ◽  
Oxidation Degradation

Selective Adsorption of H2S, H2O and SO2 over CH4 on Graphene Surface Decorated with Alkali Earth Metals: Insights from DFT Study

2021 ◽  
Vol 1032 ◽  
pp. 73-77
Author(s):  
Xin Zhang ◽  
Chao Fu ◽  
Ting Ting Nie ◽  
Wang Lai Cen ◽  
Mei Ling Hou
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Selective Adsorption ◽  
Earth Metal ◽  
Dft Study ◽  
Graphene Surface ◽  
Alkali Earth Metal ◽  
Alkali Earth ◽  
First Principles Method

The selective adsorption of CH4, H2S, SO2 and H2O by alkali earth metal (AEM) decorated double vacancy graphene (DVG) was investigated with the first principles method. The most stable adsorption configurations, adsorption energy of CH4, H2S, SO2 and H2O on AEM_DVG have been discussed.

scholarly journals DFT study of NO adsorption on pristine graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (22) ◽  
pp. 13082-13091 ◽  
Author(s):  
Hongwei Gao ◽  
Zhijie Liu
Keyword(s):  
Dft Study ◽  
Pristine Graphene ◽  
No Adsorption ◽  
Graphene Surface ◽  
Adsorption Sites

A total of three adsorption sites on pristine graphene 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
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