The Adsorption behaviors of pristine MoS2 and N-MoS2 Monolayer: A First-Principles Calculation

2021 ◽  
pp. 101580
Author(s):  
Yaping Miao ◽  
Hongwei Bao ◽  
Wei Fan ◽  
Yan Li ◽  
Fei Ma
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Mos2 Monolayer ◽  
Adsorption Behaviors

scholarly journals 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 ◽  
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.

scholarly journals A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

Nanomaterials ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 646 ◽  
Author(s):  
Huangli Wei ◽  
Yingang Gui ◽  
Jian Kang ◽  
Weibo Wang ◽  
Chao Tang
Keyword(s):  
Density Of States ◽  
Adsorption Energy ◽  
First Principles ◽  
Structural Parameters ◽  
Energy Charge ◽  
Interaction Mechanism ◽  
First Principles Calculation ◽  
Mos2 Monolayer ◽  
Strong Adsorption ◽  
Main Decomposition

In this paper, a Ni-doped MoS2 monolayer (Ni-MoS2) has been proposed as a novel gas adsorbent to be used in SF6-insulated equipment. Based on the first-principles calculation, the adsorption properties of Ni-MoS2 to SO2 and H2S molecules, the main decomposition components of SF6 under a partial discharge (PD) condition have been studied. The adsorption energy, charge transfer, and structural parameters have been analyzed to find the most stable gas-adsorbed Ni-MoS2. Furthermore, the density of states (DOS), projected density of states (PDOS), and electron density difference were employed to explore the interaction mechanism between SO2, H2S, and the Ni-MoS2 surface. It is found that the H2S molecule and SO2 molecule interact with the Ni-MoS2 surface by strong adsorption energy. Therefore, we conclude that the interaction between these two kinds of gases and the Ni-MoS2 monolayer belongs to chemisorption, and the Ni-MoS2 monolayer might be a promising gas adsorbent for the fault recovery of SF6-insulated equipment. Additionally, we have to point out that all of the conclusions only considered the final adsorption energy, the barrier in the transition state has not been analyzed in this paper.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

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

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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