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Acta Phys. -Chim. Sin.  2010, Vol. 26 Issue (05): 1378-1384    DOI: 10.3866/PKU.WHXB20100523
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY     
CO Adsorption on α-U(001) Surface
LI Gan, LUO Wen-Hua, CHEN Hu-Chi
National Key Laboratory for Surface Physics and Chemistry, Mianyang 621907, Sichuan Province, P. R. China; China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China
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Abstract  

The adsorption, dissociation, and diffusion of CO on the α-U(001) surface were studied using density functional theory with the generalized gradient approximation (GGA). The calculation results show that a CU3OU2-type molecular chemisorption of CO is favored with adsorption energies of 1.78-1.99 eV. The U atoms of the surface layer are found to move upwards after adsorption coupled with a rumpling of the surface layer. The interaction between the U atoms and a CO molecule results mainly from the population of the CO 2π* LUMO by U electrons and the CO 2π*/5σ/1π-U 6d orbital hybridization. Dissociative adsorption is energetically more favored than molecular adsorption with adsorption energies of 2.71 and 3.08 eVfor the h1(C)+h2(O) and h1(C)+h1(O) (h: hollowsite) dissociative configurations, respectively. The diffusion barriers of C and O atoms between two adjacent threefold hollow sites are found to be 0.57 and 0.14 eV, respectively, which indicates that the on-surface diffusion ofO atoms is more easily achieved than that of C atoms.



Key wordsDensity functional theory      α-U(001) surface      Carbon monoxide      Adsorption     
Received: 26 October 2009      Published: 01 April 2010
MSC2000:  O641  
  O647  
Corresponding Authors: LI Gan     E-mail: 2002ligan@sina.com
Cite this article:

LI Gan, LUO Wen-Hua, CHEN Hu-Chi. CO Adsorption on α-U(001) Surface. Acta Phys. -Chim. Sin., 2010, 26(05): 1378-1384.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20100523     OR     http://www.whxb.pku.edu.cn/Y2010/V26/I05/1378

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