scholarly journals First principles study of H2O molecule adsorption on Fe（100）, Fe（110） and Fe（111） surfaces

2009 ◽  
Vol 58 (5) ◽  
pp. 3352
Author(s):  
Zhao Wei ◽  
Wang Jia-Dao ◽  
Liu Feng-Bin ◽  
Chen Da-Rong
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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 ◽  
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First Principles ◽  
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First Principles Study ◽  
Molecule Adsorption ◽  
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A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

2020 ◽  
Vol 384 (16) ◽  
pp. 126332
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Mingxia Song ◽  
Yuhong Chen ◽  
Xiaocong Liu ◽  
Wenhui Xu ◽  
Yingjie Zhao ◽  
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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

First-principles study of the small molecule adsorption on the InSe monolayer

2017 ◽  
Vol 426 ◽  
pp. 244-252 ◽  
Author(s):  
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Weiwei Ju ◽  
Yanan Tang ◽  
Yue Chen
Keyword(s):  
Small Molecule ◽  
First Principles ◽  
First Principles Study ◽  
Molecule Adsorption

Tunable electronic and magnetic properties of graphene-like ZnO monolayer upon doping and CO adsorption: a first-principles study

2014 ◽  
Vol 2 (32) ◽  
pp. 13129-13135 ◽  
Author(s):  
Yong-Hui Zhang ◽  
Mei-Ling Zhang ◽  
Ye-Cheng Zhou ◽  
Ji-Hong Zhao ◽  
Shao-Ming Fang ◽  
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Magnetic Properties ◽  
First Principles ◽  
Co Adsorption ◽  
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scholarly journals A first-principles study of gas molecule adsorption on borophene

AIP Advances ◽  
2017 ◽  
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pp. 125007 ◽  
Author(s):  
Tingting Liu ◽  
Yuhong Chen ◽  
Meiling Zhang ◽  
Lihua Yuan ◽  
Cairong Zhang ◽  
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First Principles ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
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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 ◽  
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