A DFT study on the adsorption of SO2 on Alx-C2N (x = 1, 2) monolayer. Issue 15 (12th October 2020)

• Record Type: Journal Article
• Authors: Yang, Biao; Li, Zhiwei; Fan, Rujing; Ma, Jianyi
• Is Part Of: Molecular simulation. Volume 46:Issue 15(2020)
• Page Start: 1147
• Page End: 1154
• Publication Date: 2020-10-12
• Subjects: Al-C2N -- Al2-C2N -- SO2 adsorption properties -- DFT calculations; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1778172
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: In this paper, the Al-doped C2 N monolayers (Al-C2 N and Al2 -C2 N) are proposed as a new type of gas adsorbent for air pollution. Based on first-principle calculations, the adsorption properties of Al-C2 N and Al2 -C2 N for SO2 molecules were studied. The adsorption energy, charge transfer and structural parameters were calculated to find the most stable gas-adsorbing materials Al-C2 N and Al2 -C2 N. In addition, the interaction mechanism of SO2 with Al-C2 N and Al2 -C2 N 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-C2 N and −1.793 eV for Al2 -C2 N. It was found that the SO2 molecule interacts with the surface of Al-C2 N and Al2 -C2 N through strong adsorption energy. Therefore, we conclude that the interaction between SO2 and these two monolayers (Al-C2 N and Al2 -C2 N) is chemisorption, and the Al-C2 N and Al2 -C2 N monolayer might be a promising gas adsorbent for SO2 gas pollution.