Journal
NANOSCALE
Volume 7, Issue 27, Pages 11633-11641Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5nr00302d
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Funding
- NSFC [21403115]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
- National Science Foundation [EPS-1010094]
- Department of Defense [W911NF-12-1-0083]
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Searching for low-cost non-Pt catalysts for oxygen reduction reaction (ORR) has been a key scientific issue in the development of fuel cells. In this work, the potential of utilizing the experimentally available two-dimensional (2D) Fe-phthalocyanine (Fe-Pc) monolayer with precisely-controlled distribution of Fe atoms as a catalyst of ORR was systematically explored by means of comprehensive density functional theory computations. The computations revealed that O-2 molecules can be sufficiently activated on the surface of the Fe-Pc monolayer, and the subsequent ORR steps prefer to proceed on the Fe-Pc monolayer through a more efficient 4e pathway with a considerable limiting potential of 0.68 V. Especially, the Fe-Pc monolayer is more stable than the Fe-Pc molecule in acidic medium, and can present good catalytic performance for ORR on the addition of axial ligands. Therefore, the Fe-Pc monolayer is quite a promising single-atom-catalyst with high efficiency for ORR in fuel cells.
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