• 文献标题:   Geometric stability of PtFe/PdFe embedded in graphene and catalytic activity for CO oxidation
  • 文献类型:   Article
  • 作  者:   WANG R, FENG W, ZHANG DD, LIU HL, ZHAO HY, HUANG XR
  • 作者关键词:   catalyst, dft, eleyrideal, metal atoms embedded in graphene
  • 出版物名称:   APPLIED ORGANOMETALLIC CHEMISTRY
  • ISSN:   0268-2605 EI 1099-0739
  • 通讯作者地址:   Jilin Univ
  • 被引频次:   0
  • DOI:   10.1002/aoc.3808
  • 出版年:   2017

▎ 摘  要

The direct methanol fuel cell (DMFC) is considered as a promising power source, because of its abundant fuel source, high energy density and environmental friendliness. Among DMFC anode materials, Pt and Pt group metals are considered to be the best electrocatalysts. The combination of Pt with some specific transition metal can reduce the cost and improve the tolerance toward CO poisoning of pure Pt catalysts. In this paper, the geometric stabilities of PtFe/PdFe atoms anchored in graphene sheet and catalytic CO oxidation properties were investigated using the density functional theory method. The results show that the Pt (Pd) and Fe atoms can replace C atoms in graphene sheet. The CO oxidation reaction by molecular O-2 on PtFe-graphene and PdFe-graphene was studied. The results show that the Eley-Rideal (ER) mechanism is expected over the Langmuir-Hinshelwood mechanism for CO oxidation on both PtFe-graphene and PdFe-graphene. Further, complete CO oxidation on PtFe-graphene and PdFe-graphene proceeds via a two-step ER reaction: CO(gas) + O-2(ads) -> CO2(ads) + O(ads) and CO(gas) + O(ads) -> CO2(ads). Our results reveal that PtFe/PdFe commonly embedded in graphene can be used as a catalyst for CO oxidation. The microscopic mechanism of the CO oxidation reaction on the atomic catalysts was explored.