Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (05): 1373-1377.doi: 10.3866/PKU.WHXB20100503

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Adsorption of Urea onto a ZnO(10-10) Surface

TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han   

  1. 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
  • Received:2009-10-19 Revised:2010-02-05 Published:2010-04-29
  • Contact: WEI Wei, SUN Yu-Han E-mail:weiwei@sxicc.ac.cn; yhsun@sxicc.ac.cn

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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 words: Adsorption, Urea, ZnO, Dimethyl carbonate, VASP