Abstract
CF3SO2F is considered a potential replacement for SF6 in the power industry; however, the hazards of its decomposition products cannot be ignored. Therefore, the adsorption and detection of decomposition products have become urgent tasks. In this study, we investigated the adsorption and sensing properties of intrinsic TaS2 and two Cr/Mo-modified TaS2 monolayers (Cr/Mo-decorated and Cr/Mo-doped) on the decomposition products of CF3SO2F (HF, SO2, CF4, and SO2F2) via DFT. By calculating the adsorption energy, charge transfer, DOS, molecular orbital, sensitivity, and recovery time, both Cr/Mo modification methods significantly enhanced the adsorption capacity of pristine TaS2 for the target gases and exhibited strong chemisorption for SO2 and SO2F2. The significant changes in the adsorption energies further indicate the potential value of the modified TaS2 materials for gas storage. At room temperature, Cr/Mo-decorated TaS2 shows stable adsorption performance, high sensitivity, and a short recovery time for HF and thus has potential as a sensing material. These results can provide theoretical references for exploring the application of TaS2 materials in gas storage and gas sensing.
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