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

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.

KEYWORDS:

• Al-C₂N
• Al₂-C₂N
• SO₂ adsorption properties
• DFT calculations

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).

Additional information

Funding

This work was supported by National Natural Science Foundation of China: [Grant Number 91641121, 91841301].