Abstract
In this paper, the effects of transition metal atom Pt doping on the structural parameters and electronic properties of the two-dimensional material Ti3C2Tx MXene (T = OH, O or F) as well as the adsorption interaction between the doped material and SF6 are investigated based on density functional theory calculations. To investigate the SF6 adsorption mechanism, the adsorption structure, adsorption energy, charge transfer, and density of states of Pt atom-doped Ti3C2Tx after the adsorption of SF6 molecules were analyzed. The results showed that the electronic properties and chemical activity of the doped Ti3C2Tx changed significantly compared to those before doping. In addition, Pt-doped Ti3C2(OH)2 has good adsorption ability on SF6 molecules, and its adsorption type is chemisorption; in the relevant sites, SF6 undergoes chemical bond breaking, and the doping of Pt improves the catalytic effect of Ti3C2(OH)2. The adsorption capacity of Pt-doped Ti3C2O2 and Ti3C2F2 for SF6 molecules is much weaker than that of Pt-doped Ti3C2(OH)2, physical adsorption occurred, and there was almost no degradation of SF6; the doping of Pt did not improve the catalytic effect of Ti3C2O2 and Ti3C2F2.
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