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Acta Physico-Chimica Sinica  2010, Vol. 26 Issue (08): 2267-2273    DOI: 10.3866/PKU.WHXB20100828
CATALYSIS AND SURFACE STRUCTURE     
Density Functional Theory Study on Hydrogen Adsorption on Be(0001) Surface
NING Hua, TAO Xiang-Ming, WANG Mang-Mang, CAI Jian-Qiu, TAN Ming-Qiu
Department of Physics, Zhejiang University, Hangzhou 310027, P. R. China
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Abstract  

We report on density functional theory (DFT) total-energy calculations within the generalized gradient approximation for the adsorption of hydrogen onto Be(0001) surface. To investigate the atomic geometries and stability with different hydrogen coverages for this system, we changed the atomic hydrogen coverage from 0.06 to 1.33 monolayer (ML) using various surface supercell geometries. The calculations showed that the adsorption sites have a strong dependence on hydrogen coverage. The adsorbates mainly occupied fcc and hcp hollow sites below 0.67 ML. At 0.78 ML the hydrogen atoms were adsorbed on hollow and bridge sites while for the higher coverage range (ca 0.89-1.00 ML) the hydrogen atoms were adsorbed onto the tilted bridge sites, i.e., a bridge site with a small deviation towards the hollow position. From 1.11 to 1.33 ML, the adsorbed hydrogen atoms were located at hcp and bridge sites, and some Be surface atoms were expanded. All these adsorption configurations were found to be energetically favorable with a H2 reference point fixed on H2 molecule. Further total-energy calculations based on a p(3×3) geometry did not revealed any stable or energetically favorable adsorption geometry versus the H2 molecule beyond a hydrogen coverage of 1.33 ML.



Key wordsDensity functional theory      Be(0001) surface      Hydrogen adsorption      Adsorption energy     
Received: 14 January 2010      Published: 28 June 2010
MSC2000:  O641  
  O647  
Fund:  

The project was supported by the Research Project of Department of Education of Zhejiang Province, China (Y200804278) and Programfor
Changjiang Scholars and Innovative Research Teamof the Ministry of Education of China (IRT0754).

Corresponding Authors: TAN Ming-Qiu     E-mail: mqtan@zju.edu.cn
Cite this article:

NING Hua, TAO Xiang-Ming, WANG Mang-Mang, CAI Jian-Qiu, TAN Ming-Qiu. Density Functional Theory Study on Hydrogen Adsorption on Be(0001) Surface. Acta Physico-Chimica Sinica, 2010, 26(08): 2267-2273.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20100828     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2010/V26/I08/2267

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