Presentation Information
[20p-A602-7]Pd Decoration at Vertical Edge of MoS2 for Enhanced NO2 Sensitivity: A DFT Study
〇(DC)ADITYA KUSHWAHA1, NEERAJ GOEL1 (1.NEATJI SUBHAS UNIVERSITY OF TECHNOLOGY, DWARKA, SECTOR 3, DELHI)
Keywords:
2D Nanomaterial,Gas Sensor,Noble Metal
Gas sensors are vital for safety, air quality monitoring, industrial enhancement, and emission compliance. NO2, a harmful gas primarily released from burning fossil fuels, poses health hazards and contributes to pollution. Decorating noble metals on two-dimensional (2D) transition metal dichalcogenide (TMD) nanomaterial-based gas sensors provide benefits like enhanced sensitivity, selectivity, fast response and recovery, stability, and low power usage. In this work, the density functional theory (DFT) study compared NO2 sensing in pristine MoS2, Pd-B-MoS2, and Pd-V-MoS2. Pd nanoparticles (NPs) decoration induce catalytic oxidation by extracting electrons from MoS2 through Fermi level disparities. NO2, an electron-repelling compound, withdraws electrons from Pd-NPs. The spillover effect in Pd-V-MoS2 amplifies its sensing capabilities by offering additional active Mo sites which facilitate the extraction of electrons. Pd-V-MoS2 showed higher NO2 sensitivity than MoS2 and Pd-B-MoS2.