講演情報
[21a-A202-11]Enhancing NO2 Sensitivity through Ni Doping at the Vertical Edge of MoS2: A DFT Investigation
〇(DC)ADITYA KUSHWAHA1, NEERAJ GOEL1 (1.Netaji Subhas University of Technology, Dwarka, Sector - 3, Delhi, 110078, India)
キーワード：
2D Materials、Ni doped、TMD
Gas sensors are essential for safety, air quality monitoring, and emission compliance. NO2, emitted mainly during fossil fuel combustion, is highly harmful, posing health risks and contributing to environmental pollution. Incorporating transition metals into two-dimensional (2D) nanomaterial-based gas sensors offers benefits like improved sensitivity, selectivity, rapid response, and recovery. This study used density functional theory (DFT) to compare Ni doping at the basal plane and vertical site of MoS2 represented as Ni-B-MoS2 and Ni-V-MoS2 as NO2 sensors, respectively. Ni doping induced catalytic oxidation by extracting electrons from MoS2 through Fermi level differences, while NO2 withdraw electrons from Ni atoms due to its electron-withdrawing nature. Ni-V-MoS2, providing additional active Mo sites, enhanced sensing performance, showing greater NO2 sensitivity than Ni-B-MoS2.