首页|Adsorption of Ru2O4 on Fe, Ni, Co, and Cu-doped MoS2 monolayer and effect of applied electric field: A DFT study
Adsorption of Ru2O4 on Fe, Ni, Co, and Cu-doped MoS2 monolayer and effect of applied electric field: A DFT study
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NSTL
Elsevier
Aiming at the problem of adsorption of Ru2O4 due to the intrinsic monolayer MoS2 nanomaterials, the method of substituting Fe, Ni, Co, and Cu atoms to dope sulfur atoms on the surface of the material is used to improve the inherent defect of no dangling bonds on the surface of the material. Through the calculation of the formation energy and electronic structure of the substrate, the improvement of the conductivity of the material was found and the operability of the doping treatment experiment was confirmed. The results of the adsorption calculation of gas molecules on its surface show that the gas sensing performance of the material has been greatly improved, especially for Ru2O4 molecules, the adsorption energy reaches-3.05 eV, the electron transfer increases to 0.22 e, and the adsorption length decreases to 2.4 angstrom, which proves that the material has good selectivity to Ru2O4.
NSTL
Elsevier
