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学科主题: 物理化学
题名: The structure sensitivity of CO and H adsorption on vicinal Rh surfaces: A density functional theory and X-ray photoelectron spectroscopy study
作者: Ma XF(马秀芳) ;  Ceng ZH(曾振华) ;  J.N.Andersenb ;  J.L.F.DaSilvac ;  Li WX(李微雪)
会议名称: 2nd US-China Partnership Conference on Surface Science and Heterogeneous Catalysis
会议日期: 2009-6-14
出版日期: 2009-06-14
会议地点: 中国
通讯作者: 李微雪
部门归属: 五室
主办者: PIRE
摘要: How active a catalyst depends strongly on its morphology and surface structure. There is an increasing awareness of the fact that heterogeneous catalytic processes on vicinal surfaces can be radically different from planar surfaces due to the existence of edges, kinks and steps. However, there is little knowledge concerning the influence of different type of steps on reactivity up to now. Such detailed information could be valuable in optimizing activity and slectivity of catalytic reaction. To provide insight into the influence of different type of steps on the reactivity, density functional theory (DFT) calculations and X-ray Photoelectron Spectroscopy (XPS) measurements have been used to study the CO and H adsorption on Rh(553) and Rh(322) surfaces, which have same width of (111) terrace but different type of steps (111) and (100), respectively. We found that CO molecules prefer to adsorb atop sites at the step edge. For Rh(553), the step adsorption site is atop, whereas for Rh(322) both atop and bridge sites are taken. With increase of the coverage, CO will populate the terrace sites. At low coverage of CO, adding H to the system, CO molecules are moved entirely to the terraces on Rh(553), while stays at the step edge but changes to bridge sites on Rh(322). The cooperation and interplay between DFT calculations and XPS meaurements will be highlighted, and the influence of exchange-correlation functionals (PW91 and hybrid functionals) on the site preference between CO adsorption will be discussed.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113916
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ma XF,Ceng ZH,J.N.Andersenb,et al. The structure sensitivity of CO and H adsorption on vicinal Rh surfaces: A density functional theory and X-ray photoelectron spectroscopy study[C]. 见:2nd US-China Partnership Conference on Surface Science and Heterogeneous Catalysis. 中国. 2009-6-14.
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