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中国物理学会期刊

Au在Zr掺杂的CeO2(110)面吸附的第一性原理研究

CSTR: 32037.14.aps.57.7139

The adsorption of Au on Zr-doped CeO2(110) surface: A first-principle study

CSTR: 32037.14.aps.57.7139
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  • 采用基于广义梯度近似的投影缀加平面波(projector augmented wave)雁势和具有三维周期性边界条件的超晶胞模型,用第一性原理方法,计算并分析了Au在CeO2(110)和Zr掺杂的CeO2(110) 面的吸附能,吸附结构和电子结构等特征.从而得出Zr掺杂对Au/CeO2(110)吸附体系的影响.结果表明:Zr的掺杂增大了Au在CeO2(110) 面的吸附能,并改变了最强吸附位置,且导致了吸附体系中衬底结

     

    The adsorption of Au on the (110) surfaces of CeO2 and Zr-doped CeO2 were studied using projector-augmented wave (PAW) method based density-functional theory (DFT) within the gradient approximation (GGA) and with the inclusion of on-site Coulomb interaction (DFT+U). It is found that, due to the doping of Zr, the adsorption energies of Au are increased and the strongest adsorption geometry is altered. The doping of Zr results in larger distortion in the structure of the substrate, and enhances the catalytic activity of the Au/CeO2(110) system and the oxidization of Au. These results may lead to a better understanding for the Au/Zr-doped CeO2 catalysts and give some clues for improving the efficiency of the three-way catalysts (TWC).

     

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