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The adsorption sensitivity of perfect, vacancy-defected and transition-metal (TM) doped Hf 2 CO 2  towards H 2 S molecule was investigated using density functional theory (DFT). The H 2 S molecule was weakly adsorbed on the perfect Hf 2 CO 2  substrate, and the appearance of O-vacancy improved the activity of Hf 2 CO 2 . The introducing of TM-dopant (Ti, Cr and Ni) enhanced the adsorption stability of the H 2 S molecule, which also enriched the magnetic properties of Hf 2 CO 2 . In addition, the density of states diagrams indicated that the improvement of adsorption was attributed to the hybridisation between TM-d orbital and H 2 S molecule. The findings can provide novel insights to develop MXene-based H 2 S gas detection devices.

Exploring the sensitivity of Hf 2 CO 2 towards H 2 S: a DFT study