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采用从头算程序优化MgO表面三种不同配位位置吸附CO构型,并用扩展休克尔紧束缚(EHT)晶体轨道方法对MgO的缺陷和不规则表面吸附CO的可能构型进行能带计算,讨论了能带结构及组成,不同构型吸附前后能带和成键性质的变化,以及吸附前后的电荷转移和吸附键的变化规律.研究结果发现,CO的C端更有利于在MgO固体表面的吸附,具有氧缺陷结构的MgO更有利于吸附分解CO.
Ab initio calculations were used to optimize the CO adsorption at three different sites on the surface of MgO and to calculate the energy band gap of MgO defects and the possible configuration of CO on the surface with extended Hickerholding bound (EHT) crystal orbitals The changes of energy band and bond formation before and after adsorption, the charge transfer and adsorption bond changes before and after adsorption were also studied.The results show that the C-terminal of CO is more conducive to the growth of MgO solid surface Adsorption, MgO with oxygen defect structure is more conducive to adsorption and decomposition of CO.