Programme

P.15 -- Poster, VCTP-46

Date: Tuesday, 5 October 2021

Time: 08:30 - 10:00

Gas adsorption properties (N2, H2, O2, NO, NO2, CO, CO2, SO2, H2S, H2O and NH3) of the O-vacancy-containing monolayer Sc2CO2: a first-principles study

Khang D. Pham (1), Tuan V. Vu (2), Hong T.T. Nguyen (2), Hai L. Luong (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) Department of Physics, Ho Chi Minh City University of Education, Ho Chi Minh City, Vietnam

In this work, we have studied the gas adsorption properties (N2, H2, O2, NO, NO2, CO, CO2, SO2, H2S, H2O and NH3) on the O-vacancy-containing Sc2CO2 monolayer by the calculations based on density functional theory. We have determined the preferred adsorption positions of gas molecules, the structural features of the O-vacancy-containing Sc2CO2 monolayer after adsorption of different gas molecules. The adsorption energy and charge transfer between the monolayer and the gas molecules were calculated. We find that H2, N2, NH3, H2S and H2O molecules are physisorbed, and CO2, CO, NO2, NO, O2 and SO2 molecules are chemisorbed in the neighboring area of the O-vacancy of the monolayer Sc2CO2. The existence of the O-vacancy significantly enhances the CO and CO2 adsorption intensity of the defect Sc2CO2 monolayer compared to the original Sc2CO2 monolayer. Our research results show that the O-vacancy-containing monolayer Sc2CO2 can be used in resistive sensor to detect NO gas.

Presenter: Phạm Dinh Khang