Gas adsorption on MoS2 monolayer from first-principles calculations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)35-42
Journal / PublicationChemical Physics Letters
Volume595-596
Online published2 Feb 2014
Publication statusPublished - 18 Mar 2014
Externally publishedYes

Abstract

First-principles calculations within density functional theory have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO, NO2, CH4, H 2O, N2, O2 and SO2 on MoS 2 monolayer in order to fully exploit gas sensing capabilities of MoS2. By including van der Waals interactions between gas molecules and MoS2, we find that only NO and NO2 can bind strongly to MoS2 sheet compared to other gas molecules, in line with experimental observations. The charge transfer and variation of electronic structures are discussed in view of the density of states and molecular orbitals of gas molecules.  

Citation Format(s)

Gas adsorption on MoS2 monolayer from first-principles calculations. / Zhao, Shijun; Xue, Jianming; Kang, Wei.

In: Chemical Physics Letters, Vol. 595-596, 18.03.2014, p. 35-42.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review