Density Functional Theory Study of Iron Phthalocyanine Porous Layer Deposited on Graphene Substrate: A Pt-Free Electrocatalyst for Hydrogen Fuel Cells

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• 作者：Sean Mussell ; Pabitra Choudhury
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：March 17, 2016
• 年：2016
• 卷：120
• 期：10
• 页码：5384-5391
• 全文大小：474K
• ISSN：1932-7455

文摘

This paper details the use of ab initio density functional theory (DFT) to analyze a potential Pt-free catalyst, nonbonded iron phthalocyanine monolayer on graphene substrate (FePc/graphene), for an approximation of catalytic pathway and properties in oxidation reduction reaction of H₂ and O₂ to produce water. DFT calculations show that the associative mechanism, where O₂ molecules chemisorbed on Fe site and prefer hydrogenation to O–OH intermediate species with ambient H⁺ and electron transfer followed by subsequent water formation reaction (WFR), is found to dominate for the FePc/graphene surface. Throughout the entire oxygen reduction reaction (ORR) process, the initial reduction of O₂ to O–OH reaction appears to be the rate-limiting step with a reaction barrier of 0.68 eV. The complete free energy profile suggests that oxygen molecules are inherently favorable for reduction into water on FePc functionalized graphene surface.