M2CS2 (M = Sc, Y) with brand-new MXene phase: The promising candidate as the N/O-containing gases sensor and/or capturer

Chao Hu,Xuefang Yu,Yanchun Li,Jianbo Cheng,Bo Xiao

Applied Surface Science（2023）

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摘要

•M2CS2 (M = Sc or Y) with brand-new MXene phase could be the promising candidate as NH3 and Nicotine capturer.•M2CS2 exhibits both the high sensitivity and selectivity towards N- or O-containing gases.•The gas sensing mechanisms of M2CS2 are totally different from other S-terminated MXenes (X2CS2, X = Ti, Hf and Zr).

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关键词

S-terminated MXenes,Gas sensor and capturer,2D materials,Gas adsorption,First-principles simulation

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