Improving Platinum Catalyst Durability with a Doped Graphene Support

• Published in: Journal of physical chemistry. C 2012-05, Vol.116 (19), p.10548-10556
• Main Authors: Groves, Michael N, Malardier-Jugroot, Cecile, Jugroot, Manish
• Format: Article
• Language: English
• Subjects: Catalysis; Catalysts: preparations and properties; Chemistry; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; General and physical chemistry; Materials science; Methods of electronic structure calculations; Physics; Specific materials; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp203734d

Improving the durability of a platinum catalyst is an important step in increasing its utility when incorporated as the anode or cathode of a proton-exchange membrane fuel cell. Using density functional theory, the binding energy between a platinum atom and five graphene surfaces, one pure, and four others singly doped with beryllium, boron, nitrogen, and oxygen, was calculated. The oxygen-doped surface showed the highest binding energy and was calculated to be 7 times higher than the undoped surface. Each dopant modified the surface bonding arrangement within the graphene lattice, which then affected how the surface bonded to the platinum atom. Using molecular orbitals, natural bond orbitals, and the gradient of the electron density, these interactions were explored to explain the strength of the Pt–surface bond, which, in ascending order by dopant, was found to be undoped, nitrogen, boron, beryllium, and oxygen.