DOI: 10.1039/d6cp02478e ISSN: 1463-9076
Computational screening of M–N–C single-atom sensors for multicomponent VOC detection
Kai Ma, Mengni Zhang, Di Zheng, Jianghao Cai, Chang Zhang, Tianze Lü, Zhengyang Gao, Weijie YangA three-tier DFT screening based on adsorption energy, charge transfer, and band-gap modulation, followed by NEGF transport and recovery-time analysis, enables the identification of promising M 1 –N X –C sensors for multicomponent VOC detection.