A first-principles study on adsorption behaviors of pristine and Li-decorated graphene sheets toward hydrazine molecules

Applied Surface Science ◽

10.1016/j.apsusc.2017.11.172 ◽

2018 ◽

Vol 435 ◽

pp. 848-854 ◽

Cited By ~ 5

Author(s):

Huadong Zeng ◽

Xinlu Cheng ◽

Wei Wang

Keyword(s):

First Principles ◽

Graphene Sheets ◽

First Principles Study ◽

Adsorption Behaviors

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Adsorption behaviors and crystal structure of AlN films on TiN (001) surfaces by first-principles study

Superlattices and Microstructures ◽

10.1016/j.spmi.2021.106804 ◽

2021 ◽

pp. 106804

Author(s):

Zhuoliang Zou ◽

Zukang Mo ◽

Huan He ◽

Xiaoming Shen ◽

Yuechun Fu

Keyword(s):

Crystal Structure ◽

First Principles ◽

First Principles Study ◽

Adsorption Behaviors

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Adsorption behavior of B-doped/N-doped graphene sheets toward NO2 , NO and NH3 molecules: A first-principles study

physica status solidi (c) ◽

10.1002/pssc.201600110 ◽

2016 ◽

Cited By ~ 3

Author(s):

Yin Wang ◽

Jinghua Chen ◽

Xintang Huang

Keyword(s):

First Principles ◽

Adsorption Behavior ◽

Graphene Sheets ◽

First Principles Study ◽

Doped Graphene

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First-principles study of the adsorption behaviors of Li atoms and LiF on the CFx (x = 1.0, 0.9, 0.8, 0.5, ∼0.0) surface

RSC Advances ◽

10.1039/d0ra03635h ◽

2020 ◽

Vol 10 (53) ◽

pp. 31881-31888

Author(s):

Rujing Fan ◽

Biao Yang ◽

Zhiwei Li ◽

Dandan Ma ◽

Wendong Yuan ◽

...

Keyword(s):

First Principles ◽

Adsorption Properties ◽

First Principles Calculation ◽

First Principles Study ◽

Adsorption Behaviors

Based on first principles calculation, the adsorption properties of Li atoms and LiF molecules on the fluorographene (CFx) surface with different F/C ratio (x = 1.0, 0.9, 0.8, 0.5 and ∼0.0) have been studied in the present work.

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First principles study of structural stability against the distribution of Mg and Al atoms and adsorption behaviors of heavy metals of attapulgite

Computational Materials Science ◽

10.1016/j.commatsci.2019.109106 ◽

2019 ◽

Vol 169 ◽

pp. 109106 ◽

Cited By ~ 4

Author(s):

Min Yang ◽

Jianhong Dai ◽

Lijuan Wang ◽

Yue Li ◽

Yan Song

Keyword(s):

Heavy Metals ◽

Structural Stability ◽

First Principles ◽

First Principles Study ◽

Adsorption Behaviors

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First-Principles Study of the Friction and Wear Resistance of Graphene Sheets

Tribology Letters ◽

10.1007/s11249-017-0834-8 ◽

2017 ◽

Vol 65 (2) ◽

Cited By ~ 5

Author(s):

Wei Dong Ling ◽

Pan Wei ◽

Ji Zheng Duan ◽

Jian Min Chen ◽

Wen Shan Duan

Keyword(s):

Wear Resistance ◽

First Principles ◽

Friction And Wear ◽

Graphene Sheets ◽

First Principles Study

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The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study

RSC Advances ◽

10.1039/c7ra04519k ◽

2017 ◽

Vol 7 (53) ◽

pp. 33208-33218 ◽

Cited By ~ 5

Author(s):

Yanan Tang ◽

Hongwei Zhang ◽

Zigang Shen ◽

Mingyu Zhao ◽

Yi Li ◽

...

Keyword(s):

First Principles ◽

Graphene Sheets ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

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Modified Graphene Sheets as Promising Cathode Catalysts for Li–O2 Batteries: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c09616 ◽

2021 ◽

Vol 125 (8) ◽

pp. 4363-4370

Author(s):

Yongsheng Yao ◽

Juexian Cao ◽

Wenjin Yin ◽

Qi Zhang ◽

Liwen Yang ◽

...

Keyword(s):

First Principles ◽

Graphene Sheets ◽

Cathode Catalysts ◽

First Principles Study ◽

Modified Graphene

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First-principles study of Pt-film stability on doped graphene sheets

Surface Science ◽

10.1016/j.susc.2013.10.011 ◽

2014 ◽

Vol 621 ◽

pp. 7-15 ◽

Cited By ~ 8

Author(s):

Tae-uk Park ◽

Yoko Tomita ◽

Takashi Nakayama

Keyword(s):

First Principles ◽

Graphene Sheets ◽

Film Stability ◽

First Principles Study ◽

Doped Graphene

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Atomic adsorption on monolayer Cu2Se: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00169h ◽

2021 ◽

Author(s):

Yizhou You ◽

Huimin Hu ◽

Jin-Ho Choi

Keyword(s):

First Principles ◽

Two Dimensional ◽

2D Material ◽

Fundamental Properties ◽

First Principles Study ◽

Atomic Adsorption ◽

Adsorption Behaviors

Monolayer Cu2Se is a novel two-dimensional (2D) material, but its fundamental properties are not adequately examined. Hence, in this work, we investigate the adsorption behaviors of various elements on monolayer...

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