Exploring the sensitivity of Hf₂CO₂ towards H₂S: a DFT study

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

KEYWORDS:

• MXene
• DFT
• gas sensor
• doping

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).