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

First-principles study of molecule adsorption on Ni-decorated monolayer MoS2

2019 ◽  
Vol 18 (3) ◽  
pp. 826-835 ◽  
Author(s):  
Maryam Barzegar ◽  
Masoud Berahman ◽  
Reza Asgari
Keyword(s):  
First Principles ◽  
Monolayer Mos2 ◽  
First Principles Study ◽  
Molecule Adsorption

Enhancing photocatalytic activity in monolayer MoS2 by charge compensated co-doping with P and Cl: First principles study

2019 ◽  
Vol 468 ◽  
pp. 94-99 ◽  
Author(s):  
Yafei Zhao ◽  
Yizhe Sun ◽  
Xiaoying Hu ◽  
Jian Tu ◽  
Qinwu Gao ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Monolayer Mos2 ◽  
Co Doping ◽  
First Principles Study

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

Temperature-dependent properties of monolayer MoS2 annealed in an Ar diluted S atmosphere: an experimental and first-principles study

2017 ◽  
Vol 5 (42) ◽  
pp. 11138-11143 ◽  
Author(s):  
Lei Wang ◽  
Xiaohong Ji ◽  
Fei Chen ◽  
Qinyuan Zhang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Monolayer Mos2 ◽  
Temperature Dependent ◽  
Structural And Optical Properties ◽  
First Principles Study ◽  
Temperature Dependent Properties

Monolayer MoS2 annealed under an Ar diluted S atmosphere exhibited novel structural and optical properties.

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

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