DOI: 10.1039/d6ra04303h ISSN: 2046-2069
Insights into the adsorption behaviors of pristine and Fe-doped WX 2 (X = S, Se) monolayers for harmful gases (CO, NO, H 2 S)
Nguyen Ngoc Tri, Dai Q. Ho, Nguyen Tien TrungIn this study, we employ density functional theory with the vdW-DF2 functional to investigate the adsorption and sensing ability of toxic gases, including CO, NO, and H 2 S, on pristine and Fe-doped WX 2 monolayers (X = S, Se).