Gas adsorption on MoS2 monolayer from first-principles calculations

By Shijun Zhao, J. Xue, Wei Kang. 2013

381 citations recorded by the source corpus.

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, H2O, N2, O2 and SO2 on MoS2 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.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/68fa9cb0e6bb83a36a7eb47a3031bcc9b314df41

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. Maurizio Donarelli
2. Sundaram Swaminathan
3. L. Kou
4. Feng Miao
5. Xiao Tang
6. A. Du
7. Xiaomu Wang
8. K. Singh

Citations in the corpus

• Two-Dimensional Materials for Sensing: Graphene and Beyond (2015, background): “[159] to investigate the adsorption of various gas molecules such as CO, CO2, NH3, NO, NO2, CH4, H2O, N2, O2 and SO2 on monolayer MoS2 by including van der Waals interactions between the gas molecules and MoS2.”
• Gate-tunable van der Waals heterostructure for reconfigurable neural network vision sensor (2020, background): “ponse devices. Signal processing We acquired current signals from the ON and OFF channels separately. Then, we reduced the noise resulting from H 2O and O 2 molecules absorbed on the surface of WSe 2 (57). This kind of noise would lead to fluctuation of the background current and the current change ”