CuO(1,2)-PtSSe Monolayer Adsorbing Stationary Sources Exhaust Gases [NO, CO, SO( = 1, 2)]: A DFT Study

In this study, based on density functional theory (DFT), the doping and theoretical calculation of PtSSe monolayer are carried out by using CuO(1,2) clusters. First, the band structure (BS) and optimal structure before and after metal oxide doping are studied, and then, the adsorption behavior of Cu...

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Veröffentlicht in:	IEEE sensors journal 2024-01, Vol.24 (1), p.733-740
Hauptverfasser:	Liu, Yiping, Long, Zongrong, Zhang, Wentao, Yuan, Shuai, Li, Kaixing, Jiang, Tianyan
Format:	Artikel
Sprache:	eng
Schlagworte:	2) clusters Adsorption Carbon dioxide Charge density Charge transfer Cleaning agents Copper oxides CuO Density functional theory density functional theory (DFT) Density of states Doping Exhaust gases Mathematical analysis Metal oxides Metals Molecular orbitals Monolayers Nitrogen dioxide Optimization Pollution sources PtSSe monolayer Recovery time Sensors stationary sources exhaust gases Substrates Sulfur dioxide Sulfur trioxide
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