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采用密度泛函理论DFT/B3LYP方法研究掺杂了Au和Pt原子的MgO(001)表面吸附CO分子的吸附性质,通过对吸附体系几何构型的优化、能量和电子性质等的计算,结果表明,对于MgO(001)完美表面,掺杂Pt原子比Au更容易吸附CO分子;在MgO(001)表面不同氧缺陷位(O_(5c)/O_(4c)/O_(3c)),掺杂了Au和Pt原子后吸附CO分子的能力依次分别为:O_(3c)>O_(5c)>O_(4c)和O_(5c)>O_(3c)>O_(4c),其中掺杂了Pt原子的O_(5c)位吸附能最低。由此可知Pt原子的掺杂及具有氧缺陷的MgO(001)表面,均有利于吸附CO分子。
The density functional theory (DFT / B3LYP) method was used to study the adsorption properties of CO adsorbed on the MgO (001) surface doped with Au and Pt atoms. The optimization of the geometry, energy and electron properties of the adsorbed system were studied. . For the perfect surface of MgO (001), the Pt atom is more easily adsorbed on the CO molecule than Au. On the surface of MgO (001) with different oxygen vacancy (O5c / O4c / O3c) The ability of Au and Pt atoms to adsorb CO molecules were: O_ (3c)> O_ (5c)> O_ (4c) and O_ (5c)> O_ (3c)> O_ (4c) Atom O_ (5c) bit adsorption energy lowest. It can be seen that both the doping of Pt atoms and the surface of MgO (001) with oxygen defects are favorable for the adsorption of CO molecules.