Open AccessAdsorption of SO2 on pristine and defective single-walled MgO nanotubes: a dispersion-corrected density-functional theory (DFT-D) study
Author(s) -
Mengxin Wang,
Yingrui Chen,
Wenju Wang,
Teng Zhang
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abdb51
Subject(s) - adsorption , density functional theory , materials science , dispersion (optics) , molecule , vacancy defect , chemical physics , computational chemistry , band gap , chemistry , crystallography , organic chemistry , optics , physics , optoelectronics
The dispersion-corrected density functional theory (DFT-D) has been used to study the interactions of SO 2 on the pristine and defective single-walled MgO nanotubes (MgONTs). A geometric optimization was performed for MgONTs and adsorbents/MgONTs. The adsorption energies of SO 2 molecules at different layers of MgONTs were considered. The adsorption property of SO 2 was analyzed in terms of the adsorption energy, the electron donation (basicity), and the atomic charges on the adsorbed materials. The densities of states (DOS) have been calculated and used for examining the adsorption properties. In addition, the presence of vacancy defects increases the adsorption energies of the SO 2 molecules. The band gaps of the defective MgONTs are sensitive to SO 2 molecules.