講演情報
[8a-N204-5]Pd Decoration on Basal and Edge Planes of Janus WSeTe for NO2 Sensing: A DFT Study
〇(DC)NEETU RAJ BHARTI1, NEERAJ GOEL1 (1.NSUT, Delhi)
キーワード：
Janus WSeTe、DFT、2D
In this study, the gas-sensing potential of a Pd-decorated Janus WSeTe monolayer at basal and edge plane toward NO2 molecules is systematically investigated using first-principles density functional theory (DFT). The unique asymmetry of the Janus WSeTe structure, combined with the high catalytic activity of Pd, creates a favorable platform for gas adsorption. Adsorption energy calculations reveal strong chemisorption behavior between NO2 and the Pd-functionalized WSeTe surface, indicating high stability of the WSeTe-TE. Furthermore, charge density difference (CDD) analysis demonstrates significant charge redistribution upon NO2 adsorption, highlighting pronounced electronic interactions between the gas molecule and the sensing layer. These findings suggest that Pd-decorated WSeTe monolayers hold promise for sensitive detection of NO2, offering insight into the design of next-generation 2D gas sensors.