作者：罗惠; 陈晓; 刘柳斜; 张明; 李来才; 田安...chargetransportdensityfunctionaltheoryhumicacidmarcus
摘要：Humic acid is a key component of extracellular electron acceptor. Experimental study elucidates that humic acid molecular ligand with different metal elements has different abilities to accept electrons. By using density functional theory, this article selected the leonardite humic acid(LHA) organic macromolecule as ligand to study interactions between the ligand and different metals. At the same time, the calculation of binding energy, the analysis of characteristics for the complex structure and the distribution of frontier molecular orbital were also completed. On the basis of Marcus theory, the reorganization energy, matrix element and charge transport rate constant were calculated. The results show that the order of the charge transfer rates is Fe^3+>Cu^2+>Al^3+ for different metal complexes, and are in good agreement with the experimental ones.
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