Chinese Journal of Applied Chemistry ›› 2016, Vol. 33 ›› Issue (8): 960-967.DOI: 10.11944/j.issn.1000-0518.2016.08.150359

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Adsorption and Removal of Hg on Pd Doped CeO2 Surfaces

MENG Shuaiqi,ZHOU Jinsong(),WANG Xiaolong,GAO Xiang,LUO Zhongyang   

  1. State Key Laboratory of Clean Energy Utilization,Zhejiang University,Hangzhou 310027,China
  • Received:2016-10-10 Accepted:2016-05-10 Published:2016-07-21 Online:2016-07-21
  • Contact: ZHOU Jinsong
  • Supported by:
    Supported by the National Natural Science Foundation of China(No.51576173, No.51176171), the National Nonprofit Special Fund for Environmental Protection Research in the Public Interest(No.201309018)

Abstract:

The adsorption mechanism of Hg on pure CeO2 surface was studied by the density functional theory. The adsorption energy of Hg on different surfaces and different sites of CeO2 was calculated by two-dimensional supercell model of p(3×3). The results show that the adsorption capacity of Hg on pure CeO2 is weak, which is a physical adsorption, and the Hg atom and CeO2 do not form effective chemical bonds. In order to further study the adsorption mechanism of Hg on CeO2 related surface, the adsorption mechanism of Hg on Pd doped CeO2(Pd-CeO2) surface was also studied. The results show that the adsorption capacity of Hg on Pd-CeO2 is strong, which is a chemical adsorption, and the Hg atom and Pd-CeO2 form effective chemical bonds. The adsorption capacity of Hg on CeO2 surface is enhanced due to the doping of Pd. In order to further quantify the adsorption efficiency of Hg on the surface of pure CeO2 and Pd-CeO2, the experimental study has been carried on. The experimental results show that the adsorption efficiency of Hg on pure CeO2 is low, and doping of Pd can effectively improve the adsorption efficiency of CeO2, which are consistent with the results of theoretical calculation.

Key words: density functional theory, mercury, CeO2, Pd-CeO2, adsorption mechanism