Programme

P.8 -- Poster, VCTP-46

Date: Tuesday, 5 October 2021

Time: 08:30 - 10:00

Absorption mechanism of Monolayer MoSe2 towards Aldehyde Volatile Organic Compounds

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

(1) Institute of Applied Technology, Thu Dau Mot University, Binh Duong Province, Vietnam (2) Hanoi University of Industry, 298 Cau Dien, Hanoi, Vietnam (3) Faculty of Physics, Hanoi Pedagogical University 2, Hanoi, Vietnam (4) Department of Precision Engineering, Graduate School of Engineering, Osaka University, Osaka, Japan

We present a study on the interaction of aldehyde gas molecules (methanal, propanal, and methacrolein) on the surface of monolayer (ML) MoSe2 using the density functional theory (DFT). The five non-empirical van der Waals functionals including revPBE-vdW, optPBE-vdW, vdW-DF2, optB88, and optB86b, were employed. The images of the potential energy surfaces for various configurations of adsorbates on MoSe2 surface were investigated using the Computational DFT-based Nanoscope tool [1] to explore the most stable configurations and diffusion possibilities. The optB88-wdW functional providing the largest adsorption energy was used for discussing the adsorption mechanism, electronic structure, and charge transfer. A The electronic structure calculation and Bader charge analysis were used to investigate the nature of the bonding and interaction between gas molecules and ML MoSe2. [1] Computational DFT-based Nanoscope, developed by Van An Dinh (2017).

Presenter: Tran Quang Huy