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Geometric stability of PtFe/PdFe embedded in graphene and catalytic activity for CO oxidation
Author(s) -
Rui Wang,
Wei Feng,
Dandan Zhang,
Huiling Liu,
Huanyu Zhao,
Xuri Huang
Publication year - 2017
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.3808
Subject(s) - graphene , catalysis , chemistry , transition metal , anode , chemical engineering , density functional theory , methanol , materials science , nanotechnology , electrode , computational chemistry , organic chemistry , engineering
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) → CO 2 (ads) + O(ads) and CO(gas) + O(ads) → CO 2 (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.