物理化学学报 >> 2010, Vol. 26 >> Issue (05): 1373-1377.doi: 10.3866/PKU.WHXB20100503

量子化学及计算化学 上一篇    下一篇

尿素在ZnO(10-10)表面的吸附

唐文东, 高阳艳, 魏伟, 孙予罕   

  1. 中国科学院山西煤炭化学研究所, 太原 030001; 中国科学院研究生院, 北京 100049; 中国科学院上海高等研究院低碳能源研究中心, 上海 201203
  • 收稿日期:2009-10-19 修回日期:2010-02-05 发布日期:2010-04-29
  • 通讯作者: 魏伟, 孙予罕 E-mail:weiwei@sxicc.ac.cn; yhsun@sxicc.ac.cn

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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摘要：

运用VASP(Vienna ab-initio simulation package), 采用基于密度泛函理论(DFT)的第一原理计算, 研究了尿素在ZnO(10-10)表面的吸附行为. 计算结果表明: 尿素分子在ZnO(10-10)表面主要发生分子吸附, 稳定的吸附产物通过尿素分子中的氮原子或氧原子与表面锌原子之间的键合作用而形成, 吸附能分别为-1.48和-1.41 eV; 表面吸附的尿素分子也可以发生解离, 生成表面吸附的异氰酸根、氨气和一个表面羟基, 吸附能为-1.66 eV.

关键词: 吸附, 尿素, ZnO, 碳酸二甲酯, VASP

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

MSC2000: 

  • O641