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Acta Physico-Chimica Sinica  2010, Vol. 26 Issue (05): 1373-1377    DOI: 10.3866/PKU.WHXB20100503
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY     
Adsorption of Urea onto a ZnO(10-10) Surface
TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han
Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P. R. China; Graduate University of Chinese Academy of Sciences, Beijing 100049, P. R. China; Low Carbon Energy Center, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201203, P. R. China
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Abstract  

First-principles calculations based on density functional theory (DFT) were used to investigate the adsorption of urea onto a nonpolar ZnO(10-10) surface with the VASP (Vienna ab-initio simulation package) code. The calculation results indicated that urea was favorably adsorbed onto the ZnO(10-10) surface molecularly, and that stable adsorption products were formed through the reaction between nitrogen atom or oxygen atom from urea and zinc atom on the surface. The adsorption energy was -1.48 and -1.41 eV, respectively. The adsorbed urea can dissociate to form an isocyanic radical, an ammonia molecule, and a surface hydroxyl, all of which adsorb onto the surface. The adsorption energy was -1.66 eV.



Key wordsAdsorption      Urea      ZnO      Dimethyl carbonate      VASP     
Received: 19 October 2009      Published: 19 March 2010
MSC2000:  O641  
Corresponding Authors: WEI Wei, SUN Yu-Han     E-mail: weiwei@sxicc.ac.cn; yhsun@sxicc.ac.cn
Cite this article:

TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han. Adsorption of Urea onto a ZnO(10-10) Surface. Acta Physico-Chimica Sinica, 2010, 26(05): 1373-1377.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20100503     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2010/V26/I05/1373

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