Density function theory study of TM (Pt,Pd,Ag) decorated ZrSSe for SF6 decomposition products

Tianyan Jiang,Hao Wu, Zhitao Luo,Yiping Liu,Xi Chen,Maoqiang Bi

CHEMICAL PHYSICS LETTERS（2023）

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摘要

For the main decomposition products of SF6, SO2, H2S, SO2F2 gases, the metal-modified Janus ZrSSe substrate showed good adsorption potential. By comparing the binding energy, charge transfer, charge density and recovery time, it is found that both SO2 and H2S are very effective.

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关键词

TM-ZrSSe,Gas sensing,SF6 decomposition products,TMDs,DFT

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