期刊论文

Chen, DC

英文

Journal of Environmental Chemical Engineering

2213-3437

2023

11

6

111305

10.1016/j.jece.2023.111305

CRediT authorship contribution statement Jiarui Wu: Data analysis, Writing − original draft. Dachang Chen: Formal analysis, Investigation, Supervision, Writing − original draft, Writing − review & editing, acquisition. Jie Li: Methodology, Data curation, Visualization. Song Xiao: Software, Resources. Wu Zeng: Formal analysis, Data curation, Visualization. Qing Miao: Investigation, Methodology. Ke Liu: Formal analysis, acquisition. Yi Luo: Supervision, Formal analysis. Acknowledgements We gratefully acknowledge the financial support from the Natural Science Foundation of Hubei Province under Grant 2022CFB941, the Research and Innovation Initiatives of WHPU under Grant 2022Y25, the Research of WHPU under Grant 2022RZ009 and the 2022 Special Subsidy of WHPU under Grant 03220153.

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Currently, the identification of sensing materials that can selectively and rapidly respond to hazardous gases is urgent for safeguarding the environment and human life. The adsorption of hazardous gas molecules (NO, NO2, SO2, CO, and H2S) on the GeSe monolayer doped with single main-group element atom is investigated and compared based on first-principles density functional theory (DFT). NO2 has the highest adsorption energy and charge transfer adsorbed on both pristine GeSe and doped GeSe monolayer. At ambient temperature, for any doped GeSe monolayers adsorbing gas molecules (including H2O,...