Chinese Journal of Catalysis ›› 2010, Vol. 31 ›› Issue (4): 423-428.

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Density Functional Theory Study of CO and O2 Adsorption on NiFeB2/TiO2 Surface

ZENG Qingsong1, CHEN Wenkai1,*, DAI Wenxin2, ZHANG Yongfan1, LI Yi1, GUO Xin3   

  1. 1Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China 2Research Institute of Photocatalysis, College of Chemistry and Engineering, Fuzhou University, Fuzhou 350002, Fujian, China 3State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 410074, Hubei, China
  • Received:2010-04-25 Online:2010-04-25 Published:2013-10-08

Abstract: During co-adsorptions of CO and O2 on NiFeB2/TiO2 surface by a Langmuir-Hinshelwood (L-H) mechanism, the oxygen was decomposed and bonded with Fe and Ni atoms to form a stable six-membered ring.

Key words: density functional theory, adsorption, amorphous alloy, titania, carbon monoxide, oxygen