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First-principles study of molecule adsorption on Ni-decorated monolayer MoS2
, Article Journal of Computational Electronics ; Volume 18, Issue 3 , 2019 , Pages 826-835 ; 15698025 (ISSN) ; Berahman, M ; Asgari, R ; Sharif University of Technology
Springer New York LLC
2019
Abstract
The interactions between four different gas molecules (methanol, o-xylene, p-xylene and m-xylene) and Ni-decorated monolayer MoS2 were investigated by means of density functional computations to exploit its potential application as a gas sensor. The electronic properties of the Ni-decorated monolayer MoS2 and gas molecule (adsorbent–adsorbate properties) strongly depend on the Ni-decorated monolayer MoS2 structure and the molecular configuration of the adsorbate. The adsorption properties of volatile organic compound (VOC) molecules on Ni-decorated MoS2 has been studied taking into account the parameters such as adsorption energy, energy bandgap, density of states, and Mulliken charge...