Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(111) surface

Soon A; Sohnel T; Idriss H

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Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(111) surface

机译：平面波伪势密度泛函理论周期平板计算CO在Cu2O（111）表面的吸附

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Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (111) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m(-2)), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, the Cu-C bond distance was found to be 1.82 angstrom and that of C-O was 1.15 angstrom. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5 sigma is observed with predominant back-bonding to CO 2 pi* from Cu. A red shift of -26 cm(-1) in the C-O stretch was found in good agreement with experimental results. (c) 2005 Elsevier B.V. All rights reserved.

机译：已经进行了平面波伪势密度泛函理论（DFT）的周期性平板计算，以研究一氧化碳在Cu2O（111）表面上的吸附。发现该表面的微不足道的松弛（表面能= 0.71 J m（-2）），与其非极性性质一致。有利于铜在顶部吸附CO，结合能为1.50 eV。吸附后，发现Cu-C键距为1.82埃，C-O键距为1.15埃。根据状态密度（DOS）图，观察到Cu 3d和CO 5 sigma均具有明显的稳定化，并且主要与Cu的CO 2 pi *背键结合。在C-O拉伸中发现-26 cm（-1）的红移与实验结果良好吻合。（c）2005 Elsevier B.V.保留所有权利。

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《Surface Science》 |2005年第3期|p. 131-140|共10页
作者
Soon A; Sohnel T; Idriss H;
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Univ Auckland, Dept Chem, Auckland 1, New Zealand;

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正文语种 eng
中图分类物理学;
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CO adsorption on Cu2O(111); density of state of Cu2O(111); adsorption energy of CO on Cu2O(111); infra-red band of CO on Cu2O(111); surface energy of Cu2O(111); TEMPERATURE STEAM CONVERSION; PLASMA-CHEMICAL PREPARATION; CARBON-MONOXIDE ADSORPTION; SINGLE-CRYSTAL SURFACES; ACTIVE-SITES; NANOSTRUCTURED CATALYSTS; INFRARED-SPECTROSCOPY; ELECTRONIC-STRUCTURE; OXIDE SURFACES; 1ST PRINCIPLES;

机译：CO在Cu2O（111）上的吸附;Cu2O（111）的态密度;CO在Cu2O（111）上的吸附能;CO在Cu2O（111）上的红外带;Cu2O（111）的表面能;温度蒸汽转化;等离子体化学制备;一氧化碳吸附;单晶表面;活性部位;纳米结构催化剂;红外光谱;电子结构;氧化物表面;第一性原理;

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Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(111) surface

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