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.
Acknowledgments
This work was supported by the National Natural Science Foundation of China (grant numbers 91641121 and 91841301). The authors thanks Prof. Huaqing Yang for providing use of the Material Studio software.
Disclosure statement
No potential conflict of interest was reported by the author(s).