Adsorption properties of fission gases Xe and Kr on pristine and doped graphene: A first principle DFT study

2017 ◽  
Vol 490 ◽  
pp. 174-180 ◽  
Author(s):  
Tijo Vazhappilly ◽  
Tapan K. Ghanty ◽  
B.N. Jagatap
Keyword(s):  
Adsorption Properties ◽  
Dft Study ◽  
First Principle ◽  
Doped Graphene

Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92843-92857 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Darvish Ganji ◽  
M. Jahanshahi
Keyword(s):  
Amino Acids ◽  
Graphene Oxide ◽  
Amino Acid ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations based on DFT were performed to investigate the adsorption properties of amino acids onto graphene surfaces.

DFT study of CO2 adsorption properties on pristine, vacancy and doped graphenes

2021 ◽  
pp. 114436
Author(s):  
Chengrui Wang ◽  
Yanhong Fang ◽  
Huamei Duan ◽  
Guangfen Liang ◽  
Wanying Li ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Adsorption Properties ◽  
Dft Study

Adsorption and Co‐adsorption of Chlorine and Water‐Chlorine Complexes on Au(111) Surface: First‐Principle DFT Study

2021 ◽  
Author(s):  
De-Yin Wu ◽  
Yuan-Hui Xiao ◽  
Jia Liu ◽  
Jian-De Lin ◽  
Huan-Huan Yu ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Dft Study ◽  
First Principle

Influence of Mechanical Stretching on Adsorption Properties of Nitrogen-Doped Graphene

2017 ◽  
Vol 60 (4) ◽  
pp. 821-825 ◽  
Author(s):  
I. Yu. Dolinskii ◽  
K. P. Katin ◽  
K. S. Grishakov ◽  
V. S. Prudkovskii ◽  
N. I. Kargin ◽  
...  
Keyword(s):  
Adsorption Properties ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Mechanical Stretching

Adsorption of SO2 molecule on Ni-doped and Pd-doped graphene based on first-principle study

2020 ◽  
Vol 517 ◽  
pp. 146180 ◽  
Author(s):  
Xin Gao ◽  
Qu Zhou ◽  
Jingxuan Wang ◽  
Lingna Xu ◽  
Wen Zeng
Keyword(s):  
First Principle ◽  
Doped Graphene
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