Enhanced sensing characteristics of N doped and (N, O) co-doped molybdenum disulfide to detect toxic gases: a comprehensive first-principles study.

ABSTRACT: First-principles calculations based on density functional theory were conducted to investigate the adsorption of CO, CO₂, and NH₃ molecules on pristine, N doped, and (N, O) co-doped MoS₂ surfaces. Pristine MoS₂ systems exhibit weak physisorption with long adsorption distances, insignificant adsorption energies, and negligible charge transfer, resulting in poor gas selectivity and low electronic sensitivity toward all gases. N doping slightly enhances adsorption strength and charge exchange through defect-induced electronic modulation, improving the interaction with NH₃ but showing limited response to CO and CO₂. In contrast, (N, O) co-doping substantially reinforces molecule-substrate interactions by reducing adsorption dist

SUBMITTER: Vuong KA 

PROVIDER: S-EPMC12809668 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature