单层
分解
材料科学
化学
分析化学(期刊)
纳米技术
色谱法
有机化学
作者
Meng-Ting Li,Weifu Cen,Zean Tian,Quan Zheng
标识
DOI:10.1002/pssr.202300367
摘要
Based on density functional theory (DFT), the effect of Pd 3 cluster modification on the surface properties of PtSe 2 monolayer and the gas sensitive detection performance of PtSe 2 /Pd 3 –PtSe 2 on sulfur hexafluoride (SF 6 ) decomposition is studied, in terms of the adsorption energy, density of states (DOS), and sensing characteristic. It is found that that the Pd 3 cluster exhibit stable modified structure on monolayer PtSe 2 , the adsorption capacity of Pd 3 –PtSe 2 monolayer is the highest, significantly improves the surface activity and sensing performance of PtSe 2 monolayer. Further, the large charge transfer, bandgap, and conductivity changes indicate that the monolayer Pd 3 –PtSe 2 has strong chemical interaction and high sensitivity to SO 2 , H 2 S, and SO 2 F 2 gas molecules. Pd 3 –PtSe 2 can be used as a potential candidate for gas sensors. Finally, the sensing performance analysis of the system shows that the recovery time of Pd 3 –PtSe 2 for SO 2 F 2 is only 10.7 s, which can be repeated for a long time. These analyses illustrate the potential application of Pd 3 –PtSe 2 in the detection and removal of harmful gases in gas insulated switch‐gear (GIS). The calculations may provide new insights for researchers to explore gas‐sensitive materials based on PtSe 2 .
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