Abstract
The intensification of industrialization and increasing energy consumption have led to elevated emissions of hazardous gases such as NO, NO(2), and SO(2), making their efficient capture and removal crucial for environmental remediation. In this work, first-principles calculations were employed to systematically investigate the adsorption behavior of these gases on single-atom-decorated (Sc, Ti, and V) 1T-ZrS(2) monolayers. The results indicate that the transition metal atoms preferentially occupy the hexagonal hollow sites of ZrS(2), forming an approximately octahedral coordination field and exhibiting characteristic d-orbital splitting. During gas adsorption, the decorated systems exhibit pronounced metal-to-adsorbate charge donation and strong d-p hybridization, indicative of strong chemisorption. Notably, Ti-ZrS(2) exhibits the strongest adsorption toward NO(2), inducing partial molecular dissociation and suggesting catalytic activity, whereas Sc- and V-decorated systems predominantly maintain molecular adsorption. Recovery time calculations indicate that the adsorption processes are comparatively stable, making these systems suitable for gas capture and pollution abatement. Overall, single-atom decoration provides an effective strategy to modulate the electronic structure and gas interactions of ZrS(2), highlighting its potential as an efficient gas scavenger for NO, NO(2), and SO(2).