Shin, Jungho Choi, Jung-Hae Bae, Youn-Sang Lee, Seung-Cheol 2024-01-20T09:03:05Z 2024-01-20T09:03:05Z 2021-09-02 2014-08-28 0009-2614 https://pubs.kist.re.kr/handle/201004/126444 Catalysts in commercial proton exchange membrane fuel cells must be optimized for activity and cost, but improvements are hampered for Pt nanoparticles by low activity resulting from extensive OH adsorption. A model system clearly elucidating the impact of OH coverage on Pt nanoparticles was therefore developed. Using first principles calculations, free energies due to changing OH coverage in the oxygen reduction reaction were predicted as functions of electrode potential and local surface structure. Free energy contour plots that considered surface OH coverage were developed. Therefrom, we theoretically predicted the optimum range of operating potentials, yielding design guidelines for catalytic surfaces. (C) 2014 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV METAL-SURFACES PARTICLE-SIZE ELECTROCATALYSIS 1ST-PRINCIPLES PT3NI(111) OXIDATION CATALYSTS HYDROGEN PT(111) Effect of surface hydroxyl coverage on platinum nanoparticles in the oxygen reduction reaction: All-electron density functional theory analysis Article 10.1016/j.cplett.2014.06.060 1 CHEMICAL PHYSICS LETTERS, v.610, pp.86 - 90 CHEMICAL PHYSICS LETTERS 610 86 90 scie scopus 000342527500016 2-s2.0-84905171529 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article METAL-SURFACES PARTICLE-SIZE ELECTROCATALYSIS 1ST-PRINCIPLES PT3NI(111) OXIDATION CATALYSTS HYDROGEN PT(111)