Programme

P.51 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

A first-principles investigation of toxic gases absorption on MoSe2 monolayer

Luong Thi Theu (1), Tran Thi Nhan (2), Tran Quang Huy (3), Phung Viet Bac (1), Van An Dinh (4)

(1) Institute of Sustainability Science, VNU Vietnam Japan University, Luu Huu Phuoc Str., My Dinh I, Nam Tu Liem, Hanoi, Vietnam; (2) Faculty of Fundamental Sciences, Hanoi University of Industry, 298 Cau Dien Street, Bac Tu Liem District, Hanoi, Vietnam; (3) Faculty of Physics, Hanoi Pedagogical University 2, Hanoi, Vietnam; (4) Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan

Here, we study the adsorption of MoSe2 monolayer towards two main harmful gases NH3 and NO2. The density functional theory (DFT) simulations calculations were employed to obtain the adsorption configurations and the adsorption energies of NH3, and NO2 on MoSe2. The van der Waals interactions are taken into account by using five functionals namely revPBE-vdW, optPBE-vdW, optB88, optB86b and vdW-DF2. Using the Computational DFT-based Nanoscope tool, the most stable adsorption configurations and diffusion possibilities of gas molecules on the surface of MoSe2 were determined. The adsorbed molecules influence the electronic behaviour of monolayer MoSe2 and the electric polarity of both the adsorbent and adsorbate. Our findings suggest a possibility of MoSe2 as a potential material for controlled hazardous gas sensing.

Presenter: Luong Thi Theu