NO₂ Physical-to-Chemical Adsorption Transition on Janus WSSe Monolayers Realized by Defect Introduction.

ABSTRACT: As is well known, NO₂ adsorption plays an important role in gas sensing and treatment because it expands the residence time of compounds to be treated in plasma-catalyst combination. In this work, the adsorption behaviors and mechanism of NO₂ over pristine and Se-vacancy defect-engineered WSSe monolayers have been systematically investigated using density functional theory (DFT). The adsorption energy calculation reveals that introducing Se vacancy acould result in a physical-to-chemical adsorption transition for the system. The Se vacancy, the most possible point defect, could work as the optimum adsorption site, and it dramatically raises the transferred-electron quantities at the interface, creating an obviously electronic orbital hybridization between the adsorbat

SUBMITTER: Ju L 

PROVIDER: S-EPMC9960547 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature