Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study.

ABSTRACT: The detection and removal of toxic gases from the air are imminent tasks owing to their hazards to the environment and human health. Based on DFT calculations with VdW correction, adsorption configurations, adsorption energies, and electronic properties were compared for the adsorption of toxic gas molecules (CO, NO, NO₂, SO₂, NH₃ and H₂S) on pure arsenene (p-arsenene) and Ag/Au-doped arsenene (Ag/Au-arsenene). Our calculations show that all molecules considered to chemisorb on Ag/Au-arsenene and the substitution of noble metal, particularly Ag, could remarkably enhance the interactions and charge transfer between the gas molecules and Ag/Au-arsenene. Thus, Ag/Au-arsenene is expected to show higher sensitivity in detecting CO, NO, NO₂,

SUBMITTER: Wu P 

PROVIDER: S-EPMC10763700 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature