催化学报

催化学报 ›› 2009, Vol. 30 ›› Issue (12): 1209-1214.

• 研究论文 • 上一篇    下一篇

O2 和 CO 在 Co2B2/TiO2 和 Co2B2Pt/TiO2 表面吸附的密度泛函研究

曾庆松 1, 陈文凯 1, 戴文新 2, 李 奕 1, 丁开宁 1   

  1. 1 福州大学化学系, 福建福州 350108 2 福州大学化学化工学院光催化研究所, 福建福州 350002
  • 收稿日期:2009-12-25 出版日期:2009-12-25 发布日期:2013-09-29

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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摘要： 采用密度泛函理论探讨了 TiO2 表面负载 Co2B2 和 Co2B2Pt 合金簇可能的负载构型. 结果表明, Co2B2 和 Co2B2Pt 合金簇倾向于以两个 Co 的形式负载在两个氧上. 态密度分析发现, 负载后, Co2B2 合金簇中部分 Co 原子和 B 原子成键加强, Co2B2Pt 合金簇中 Pt 原子和 B 原子成键也加强, 形成新的轨道. CO 和 O2 在 Co2B2/TiO2 和 Co2B2Pt/TiO2 表面吸附的结果表明, Co2B2Pt/TiO2 催化氧化 CO 性能的提高是由于 Pt 原子提高了 Co2B2 合金簇吸附 CO 和 O2 的能力.

关键词: 二氧化钛, 非晶态合金, 密度泛函理论, 氧气, 一氧化碳;吸附

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