Programme

P.6 -- Poster, NCTP-43

Date: Tuesday, 31 July 2018

Time: 08:30 - 10:00

Adsorption of Toxic Gases on the Surface of Borophene: Quantum Simulation

Ta Thi Luong (1,3), Pham Trong Lam (1), Dinh Van An (1,2)

(1) Nanotechnology Program, Vietnam Japan University – Vietnam National University, My Dinh Campus, Nam Tu Liem, Ha Noi, Vietnam (2) Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University, Yamadaoka 2-1, Suita, Osaka 565-0871, Japan (3) Chemistry Department, Institute of Environment, Vietnam Maritime University, 484 Lach Tray, Hai Phong, Vietnam

2D materials have attracted significant research interest due to their superlative characteristics. Borophene, a new member of 2D material family, was synthesized recently, expressing a unique structure and promising properties. In this study, the adsorption configuration, adsorption energies of toxic gas molecules (CO, NO, CO2, NH3, and NO2) on beta12 – borophene was investigated by first – principle calculations using three approximations of van der Waals interation: revPBE-vdW, optPBE-vdW, and DFT-D2. The most stable configurations and diffusion possibilities of the gas molecules on the beta12 – borophene surface were determined visually by using Computational DFT-based Nanoscope. The nature of bonding and interaction between gas molecules and beta12 – borophene are also disclosed by using the density of states analysis. The obtained results are not only considerable for understanding gas molecules on borophene, but also useful for technological applications of borophene in very near future.

Presenter: Ta Thi Luong