Description:
Based on first-principles calculations, the adsorption of partial discharge air decomposition components (NO, NO2) on the surface of AlNNT modified by five metal atoms (Pd, Co, Rh, Pt, and Au) in switch cabinets has been studied theoretically. First, the most stable structure of AlNNT surface modified by metal atoms was optimized. Then, the adsorption mechanism of NO2 and NO on Metal-AlNNT surface was studied by analyzing the adsorption energy, state density, charge transfer, and molecular orbital theory. After calculation and optimization, NO and NO2 gas molecules show a strong adsorption effect on the surface of Metal-AlNNT. Among them, NO gas molecule has a better adsorption effect on Rh-AlNNT, Co-AlNNT, and Pt-AlNNT surface, and NO2 has a better adsorption effect on Pd-AlNNT and Au-AlNNT surface. Meanwhile, before and after gas adsorption, the system's density of states and charge distribution have obvious changes. In summary, AlNNT modified by metal atoms (Pd, Co, Rh, Pt, and Au) has significant adsorption capacity and can be used as a potential gas-sensitive material to detect NO2 and NO