Chinese Journal of Catalysis

Chinese Journal of Catalysis ›› 2009, Vol. 30 ›› Issue (12): 1209-1214.

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Density Functional Study of O2 and CO Adsorption on Co2B2/TiO2 and Co2B2Pt/TiO2 Surfaces

ZENG Qingsong1, CHEN Wenkai1,*, DAI Wenxin2, LI Yi1, DING Kaining1   

  1. 1Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China 2College of Chemistry and Engineering, Research Institute of Photocatalysis, Fuzhou University, Fuzhou 350002, Fujian, China
  • Received:2009-12-25 Online:2009-12-25 Published:2013-09-29

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Abstract: The possible models of Co2B2 and Co2B2Pt alloy clusters supported on TiO2 surface were studied by the density functional theory. The geometrical optimized results indicated that Co2B2 and Co2B2Pt alloy clusters preferred to be bound on the top of the two O atoms of TiO2 with two Co atoms. By analyzing the partial density of states for Co2B2 and Co2B2Pt alloy clusters, it was shown that the bonding interaction between partial Co and B is enhanced in the Co2B2 system. For the Co2B2Pt system, the bonding interaction between Pt and B is also enhanced. In these systems, new molecular orbitals have formed after Co2B2Pt alloy clusters were supported on TiO2 surface. Comparing the results of CO and O2 adsorption on PtCo2B2 /TiO2 and Co2B2/TiO2 surfaces, it was concluded that the promotion of CO and O2 adsorption on the Co2B2 is due to the Pt atoms onto the cluster.

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