387176 Oxygen Reduction Reaction on Pt-Free Catalyst Iron Phthalocyanine Functionalized Graphene for Fuel Cells
Metal phthalocyanines (MPc) have been widely employed for various applications including sensors, electronics and catalysis. In this work, we would present the oxidation reduction reactions (ORR) in a fuel cell in the cathode site catalyzed by an iron phthalocyanine functionalized graphene substrate. The desired Iron phthalocyanine is already a commercially available compound. The overall reaction has been modeled by using ab initio density functional theory (DFT) simulation. In this ORR reaction, we will estimate energetics, energy barriers and rate of reaction during the catalyzed reaction and determine to a degree the practicality of the system as a Pt-free catalyst in a fuel cell. We will also present the role of the central metal and several single bridging atoms such as N and C for efficient oxygen reduction reaction.
DFT calculation work is supported from NSF TeraGrid (XSEDE) resources under allocation numbers [TGSEE090006] and [TG-DMR130127]. Use of the Center for Nanoscale Materials is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
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