Programme

P.6 -- Poster, VCTP-45

Date: Tuesday, 13 October 2020

Time: 08:30 - 10:00

Gas adsorption on Sc2CO2 monolayer from first-principles calculations

Khang D. Pham (1), Tuan V. Vu (2, 3), Hai L. Luong (4), Hong T.T. Nguyen (2, 3)

(1) Military Institute of Mechanical Engineering, Ha Noi, Vietnam (2) Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam (3) Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Vietnam (4) Department of Physics, Ho Chi Minh City University of Education, Ho Chi Minh City, Vietnam

By first principle calculations, we systematically studied the adsorption properties of different gases (H2, N2, CO2, O2, SO2, CO, NO, NO2) on monolayer Sc2CO2. The preferred adsorption site for each gas are identified. To determine the adsorption mechanism, properties such as the structural characteristics, adsorption distance, absorption energy, amount of charge transferred between gas molecules and Sc2CO2 monolayer were calculated. Our calculations show that CO2, CO, N2 and H2 molecules are physically adsorbed on the Sc2CO2 monolayer, while O2, NO, SO2 and NO2 molecules are chemically adsorbed. The assessment of the adsorption energy and the charge transfer between the monolayer and the gas molecule show that the selectivity in the adsorbed gas belongs to NO2 and O2 molecules. The chemical adsorption of O2 molecule on the Sc2CO2 monolayer changes the electronic properties of this monolayer and this makes the electronic properties of the Sc2CO2 monolayer difficult to control in the air. In our opinion, this will limit the prospect of monolayer application Sc2CO2 in gas sensors or toxic gas capture devices.

Presenter: Phạm Dinh Khang

Presentation file: