A DFT study on the adsorption of SO2 on Al x -C2N (x = 1, 2) monolayer

Abstract

ABSTRACT In this paper, the Al-doped C2N monolayers (Al-C2N and Al2-C2N) are proposed as a new type of gas adsorbent for air pollution. Based on first-principle calculations, the adsorption properties of Al-C2N and Al2-C2N for SO2 molecules were studied. The adsorption energy, charge transfer and structural parameters were calculated to find the most stable gas-adsorbing materials Al-C2N and Al2-C2N. In addition, the interaction mechanism of SO2 with Al-C2N and Al2-C2N surfaces was studied using state density (DOS), projected state density (PDOS) and electron density distribution. The values of adsorption energy were calculated to be −2.115 eV for Al-C2N and −1.793 eV for Al2-C2N. It was found that the SO2 molecule interacts with the surface of Al-C2N and Al2-C2N through strong adsorption energy. Therefore, we conclude that the interaction between SO2 and these two monolayers (Al-C2N and Al2-C2N) is chemisorption, and the Al-C2N and Al2-C2N monolayer might be a promising gas adsorbent for SO2 gas pollution.