First-Principles Insight Into Au-Doped MoS2 for Sensing C2H6 and C2H4

Guochao Qian, Qingjun Peng, Dexu Zou, Shan Wang, Bing Yan, Qu Zhou
2020 Frontiers in Materials  
C 2 H 6 and C 2 H 4 gases are two typical decompositions produced by partial discharge of transformer oil. To fully evaluate the feasibility of MoS 2 -based materials for the detection of C 2 H 6 and C 2 H 4 gases, the adsorption of C 2 H 6 and C 2 H 4 molecules on intrinsic and Au-doped MoS 2 monolayer have been studied in this paper by the First-principle of Density Functional Theory (DFT). The adsorption mechanism of MoS 2 -based monolayer were investigated carefully in terms of adsorption
more » ... rms of adsorption energy, adsorption distance, bandgap structure, charge transfer and density of states (DOS). The calculated results show that the adsorption structures of the C 2 H 6 and C 2 H 4 molecules on Au-doped MoS 2 monolayer with larger adsorption energies were stable, and have shorter adsorption distance, higher charge transfer, and stronger orbital hybridization compared with the corresponding MoS 2 monolayer adsorption structures. It is concluded that the doped-Au atom affects the electronic structure of MoS 2 monolayer to enhance the adsorption capacity. From this aspect, the present research offers a theoretical guidance to the application of Au-doped MoS 2 materials as the sensing material for C 2 H 6 and C 2 H 4 gases.
doi:10.3389/fmats.2020.00022 fatcat:endfe5hlffa3tpgv57vdc7nyca