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First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects

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  • Seung-hoon Kim

    (Center for Hydrogen and Fuel Cell Research, Korea Institute of Science and Technology (KIST), 5, Hwarangno 14-gil, Seongbuk-gu, Seoul 02792, Korea
    Graduate School of Energy and Environment (KU-KIST Green School), Korea University, 145, Anan-ro, Seungbuk-gu, Seoul 02841, Korea)

  • Yoonmook Kang

    (Graduate School of Energy and Environment (KU-KIST Green School), Korea University, 145, Anan-ro, Seungbuk-gu, Seoul 02841, Korea)

  • Hyung Chul Ham

    (Education and Research Center for Smart Energy and Materials, Department of Chemistry and Chemical Engineering, Inha University, 100, Inha-ro, Michuhol-gu, Incheon 22212, Korea)

Abstract

We examined the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) of Pt-based Pt 3 M/Pt nanoalloy catalysts (where M represents a 3d transition metal) for bifunctional electrocatalysts using spin-polarized density functional theory calculations. First, the stability of the Pt 3 M/Pt catalyst was investigated by calculating the bulk formation energy and surface separation energy. Using the calculated adsorption energies for the OER/ORR intermediates in the modeled catalysts, we predicted the OER/ORR overpotentials and potential limiting steps for each catalyst. The origins of the enhanced catalytic reactivity in Pt 3 M/Pt catalysts caused by strain and ligand effects are explained separately. In addition, compared to Pt(111), the OER and ORR activities in a Pt 3 Ni/Pt skin catalyst with a Pt skin layer were increased by 13.7% and 18.4%, respectively, due to the strain and ligand effects. It was confirmed that compressive strain and ligand effects are key factors in improving the catalytic performance of OER/ORR bifunctional catalysts.

Suggested Citation

  • Seung-hoon Kim & Yoonmook Kang & Hyung Chul Ham, 2021. "First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects," Energies, MDPI, vol. 14(22), pages 1-10, November.
    • Handle: RePEc:gam:jeners:v:14:y:2021:i:22:p:7814-:d:684988
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    References listed on IDEAS

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    1. Ye Ji Kim & Ahyoun Lim & Jong Min Kim & Donghoon Lim & Keun Hwa Chae & Eugene N. Cho & Hyeuk Jin Han & Ki Ung Jeon & Moohyun Kim & Gun Ho Lee & Gyu Rac Lee & Hyun S. Ahn & Hyun S. Park & Hyoungsoo Kim, 2020. "Highly efficient oxygen evolution reaction via facile bubble transport realized by three-dimensionally stack-printed catalysts," Nature Communications, Nature, vol. 11(1), pages 1-11, December.
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    Cited by:

    1. HyunJung Park, 2022. "Inorganic Nanocrystal Solar Cells," Energies, MDPI, vol. 15(15), pages 1-2, July.

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