Oxygen-Molecule Adsorption and Dissociation on BCN Graphene: A First-Principles Study

ChemPhysChem ◽  
2016 ◽  
Vol 18 (1) ◽  
pp. 101-110 ◽  
Author(s):  
Shaobin Tang ◽  
Weihua Wu ◽  
Liangxian Liu ◽  
Junjing Gu
Keyword(s):  
First Principles ◽  
Oxygen Molecule ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Adsorption And Dissociation

Formaldehyde molecule adsorption on the doped monolayer MoS2: A first-principles study

2016 ◽  
Vol 371 ◽  
pp. 180-188 ◽  
Author(s):  
Dongwei Ma ◽  
Weiwei Ju ◽  
Tingxian Li ◽  
Gui Yang ◽  
Chaozheng He ◽  
...  
Keyword(s):  
First Principles ◽  
Monolayer Mos2 ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Formaldehyde Molecule

A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

2020 ◽  
Vol 384 (16) ◽  
pp. 126332
Author(s):  
Mingxia Song ◽  
Yuhong Chen ◽  
Xiaocong Liu ◽  
Wenhui Xu ◽  
Yingjie Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Gas Molecule

First-Principles Study of EMIM-FAFSA Molecule Adsorption on a Li(100) Surface as a Model for Li-Ion Battery Electrodes

2012 ◽  
Vol 116 (15) ◽  
pp. 8493-8509 ◽  
Author(s):  
Hubert Valencia ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Hajime Matsumoto
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Li Ion

A first-principles study of H2O adsorption and dissociation on the SrTiO3(100) surface

2010 ◽  
Vol 36 (7-8) ◽  
pp. 604-617 ◽  
Author(s):  
Beverly Brooks Hinojosa ◽  
Tim Van Cleve ◽  
Aravind Asthagiri
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption And Dissociation

First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces

2014 ◽  
Vol 454 (1-3) ◽  
pp. 446-454 ◽  
Author(s):  
Tao Bo ◽  
Jian-Hui Lan ◽  
Yao-Lin Zhao ◽  
Yu-Juan Zhang ◽  
Chao-Hui He ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Study ◽  
Adsorption And Dissociation

First Principles Study of Adsorption and Dissociation of CO on W(111)

2006 ◽  
Vol 110 (3) ◽  
pp. 1344-1349 ◽  
Author(s):  
Liang Chen ◽  
David S. Sholl ◽  
J. Karl Johnson
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption And Dissociation

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

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