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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 121, 2023 - Issue 5
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Research Article

Exploring the sensitivity of Hf2CO2 towards H2S: a DFT study

Tongwei Lia College of Physics and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of ChinaCorrespondence[email protected]
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,
Jing Chena College of Physics and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of ChinaView further author information
,
Kai Tiana College of Physics and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of ChinaView further author information
,
Qingxiao Zhoua College of Physics and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of China;b College of Materials Science and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of ChinaORCID Iconhttps://orcid.org/0000-0002-8611-1128View further author information
ORCID Icon,
Mengjie Lia College of Physics and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of ChinaView further author information
&
Weiwei Jua College of Physics and Engineering, Henan University of Science and Technology, Luoyang, People’s Republic of ChinaView further author information
Article: e2188975 | Received 11 Nov 2022, Accepted 27 Feb 2023, Published online: 16 Mar 2023
 
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Abstract

The adsorption sensitivity of perfect, vacancy-defected and transition-metal (TM) doped Hf2CO2 towards H2S molecule was investigated using density functional theory (DFT). The H2S molecule was weakly adsorbed on the perfect Hf2CO2 substrate, and the appearance of O-vacancy improved the activity of Hf2CO2. The introducing of TM-dopant (Ti, Cr and Ni) enhanced the adsorption stability of the H2S molecule, which also enriched the magnetic properties of Hf2CO2. In addition, the density of states diagrams indicated that the improvement of adsorption was attributed to the hybridisation between TM-d orbital and H2S molecule. The findings can provide novel insights to develop MXene-based H2S gas detection devices.

GRAPHICAL ABSTRACT

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work is supported by National Natural Science Foundation of China (NSFC, Grant No. 61874160), Key Science Foundation of Higher Education of Henan (22A140005), Program for Innovative Research Team (in Science and Technology) in University of Henan Province (22IRTSTHN012).

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