中文摘要：

采用密度泛函B3LYP方法对Zn（Ⅱ）在水锰矿（MnOOH）2（H2O）6簇模型表面的水合、一级和二级水解三类共11种吸附构型进行了理论研究.计算结果表明,水合吸附构型的稳定性顺序为DC（双角）〉SE-B（单边-B）〉SE-A（单边-A）〉DE（双边）,水解吸附构型的稳定性顺序为DC〉SE-A〉SE-B〉DE,均符合鲍林第三规则;热化学分析结果说明,其吸附和水解是相互制约的两个过程,这一结论通过前线轨道理论分析得到了证明;自然布居分析结果表明,吸附过程中电子由簇模型向吸附质迁移;结合电子供体-受体相互作用和前线轨道组成分析了吸附产物的稳定性.

英文摘要：

Three kinds of adsorption species （hydrated, 1st hydrolysis and 2nd hydrolysis ） in Zn Zn（Ⅱ）/γ-MnOOH system were calculated with DFT-B3LYP method. The thermochenfistry analysis indicate that the stability order of the adsorption species was DC 〉 SE-B 〉 SE-A 〉 DE for the hydrated species, and DC 〉 SE-A 〉 SE-B 〉 DE for hydrolysis species, which obeyed the 3rd law of Pauling. The adsorptive process and hydrolytic process always show an inter-antagonistic relationship in this system, which is also consistent with the frontier molecular orbital analysis. Natural population analysis indicate that electronic transfer from cluster model to Zn-O unit was occurred clearly during adsorptive process, which give a reasonable explanation for the stabilization of adsorption species combining with electronic donor-acceptor and frontier molecular orbital analysis.