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Citation: TANG Wen-Dong, GAO Yang-Yan, WEI Wei, SUN Yu-Han. Adsorption of Urea onto a ZnO(10-10) Surface[J]. Acta Physico-Chimica Sinica, ;2010, 26(05): 1373-1377. doi: 10.3866/PKU.WHXB20100503 shu

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

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 Date: 19 October 2009
Available Online: 19 March 2010

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.
- Adsorption,
- Urea,
- ZnO,
- Dimethyl carbonate,
- VASP
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