Metal paddlewheels as sensors for detection of SO2 gas: a DFT study
نویسندگان
چکیده
The sensing properties of the paddlewheel-type metal dimer (M-BTC: M = Fe, Ni, Cu, Zn, and Pd) toward SO2 gas were theoretically investigated using density functional theory (DFT) at M06-L level theory. Single-point calculations carried M06 to correct energetic HOMO–LUMO energy gap. O-bound adsorption complex on center paddlewheels is found be thermodynamically favorable than S-bound ones. trend in order Pd-BTC < Cu-BTC Ni-BTC Zn-BTC Fe-BTC. Among these five paddlewheels, are highly sensitive as compared other systems. states reveals that process significantly reduces LUMO system lower energies, enhancing conductivity system. From DFT results, gap reduced by 18.0 41.0% after center. These results suggest great potential Ni-, sensors.
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ژورنال
عنوان ژورنال: Chemical Papers
سال: 2022
ISSN: ['1336-9075', '2585-7290', '0366-6352']
DOI: https://doi.org/10.1007/s11696-021-02015-w