Adsorption Behavior of CH4 Gas Molecule on the MoX2(S, Se, Te) Monolayer: The DFT Study

Adsorption Behavior of CH4 Gas Molecule on the MoX2(S, Se, Te) Monolayer: The DFT Study

Abstract We predict the CH4-sensing performance of monolayer MoX2(S, Se, Te) with X-vacancy, Mo-vacancy, and divacancy by the density functional theory (DFT). The results demonstrate that the combination of different sixth main group elements with Mo atom has different adsorption behaviors for CH4 g...

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Bibliographic Details
Main Authors: Jian Ren, Hui Liu, Yanyan Xue, Lin Wang
Format: Article
Language:English
Published: SpringerOpen 2019-08-01
Series:Nanoscale Research Letters
Subjects:
CH4 gas molecule
Monolayer MoS2
Band gap
DFT
Charge transfer
Adsorption energy
Online Access:http://link.springer.com/article/10.1186/s11671-019-3125-5

Internet

http://link.springer.com/article/10.1186/s11671-019-3125-5

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