Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

2020 ◽  
Vol 31 (6) ◽  
pp. 2413-2434
Author(s):  
Rajamani Akilan ◽  
Saravanan Vinnarasi ◽  
Subramani Mohanapriya ◽  
Ramasamy Shankar
Keyword(s):  
Dft Study ◽  
Graphene Sheets ◽  
Defected Graphene

DFT study of formaldehyde adsorption on vacancy defected graphene doped with B, N, and S

2014 ◽  
Vol 440 ◽  
pp. 80-86 ◽  
Author(s):  
Qingxiao Zhou ◽  
Lei Yuan ◽  
Xi Yang ◽  
Zhibing Fu ◽  
Yongjian Tang ◽  
...  
Keyword(s):  
Dft Study ◽  
Formaldehyde Adsorption ◽  
Defected Graphene

Adsorption mechanism of SO2 on vacancy-defected graphene and Ti doped graphene: A DFT study

2021 ◽  
pp. 107036
Author(s):  
Zhendong Zhang ◽  
Bin Liang ◽  
Yaqing Chi ◽  
Yande Jiang ◽  
Juan Song ◽  
...  
Keyword(s):  
Adsorption Mechanism ◽  
Dft Study ◽  
Doped Graphene ◽  
Defected Graphene

DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe

2018 ◽  
Vol 18 (1) ◽  
pp. 61-67 ◽  
Author(s):  
Qingxiao Zhou ◽  
Yongliang Yong ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Dft Study ◽  
Defected Graphene

Adsorption behavior of SO 2 on vacancy-defected graphene: A DFT study

2017 ◽  
Vol 109 ◽  
pp. 40-45 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Adsorption Behavior ◽  
Dft Study ◽  
Defected Graphene

scholarly journals Elastic modulus of defected graphene sheets

2021 ◽  
Vol 1199 (1) ◽  
pp. 012021
Author(s):  
J Bocko ◽  
P Lengvarský
Keyword(s):  
Finite Element Method ◽  
Finite Element ◽  
Elastic Modulus ◽  
Graphene Sheets ◽  
The Finite Element Method ◽  
Beam Elements ◽  
Element Method ◽  
Defected Graphene

Abstract In this paper, the elastic modulus of single-layered graphene sheets (SLGSs) with and without defects is investigated using the finite element method. The SLGSs with two chiralities (armchair and zigzag) are modeled by beam elements. At first, the SLGSs without defects are investigated then the carbon atoms and corresponding beam elements are removed and the elastic modulus of SLGSs is determined. The increasing number of defects apparently decreased the elastic modulus of graphene sheets.

Adsorption sensitivity of defected graphene towards NO molecule: a DFT study

2018 ◽  
Vol 15 (8) ◽  
pp. 1755-1763 ◽  
Author(s):  
Qingxiao Zhou ◽  
Yongliang Yong ◽  
Xiangying Su ◽  
Weiwei Ju ◽  
Zhibing Fu ◽  
...  
Keyword(s):  
Dft Study ◽  
Defected Graphene
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