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Date of Publication:2022-10-09

Journal:大连理工大学学报

Issue:2

Page Number:175-178

ISSN No.:1000-8608

Abstract:An ab initio molecular orbital study was performed to determine the effects of anion and cation on C2H4 adsorption on MX (M = Ag, Cu; X = F, Cl, Br, I). The calculation results show that; both anion and cation have obvious effects on performance of CH4 adsorption; the following trends of anion and cation effects were obtained for the adsorption of C2H4 on MX:F->Cl->Br->I- for anions, and Cu+>Ag+ for cations. The detailed analytical results of atomic charge, electronic distribution and orbital energy using natural bond orbital (NBO) theory can explain the reason that ations and cations have significant effects on the adsorption of C2H4 with metal halides.

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