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

Seung-hoon Kim, Yoonmook Kang and Hyung Chul Ham
Additional contact information
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
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

Energies, 2021, vol. 14, issue 22, 1-10

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.

Keywords: electrocatalyst; oxygen evolution reaction; oxygen reduction reaction; bifunctional; density functional theory (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
https://www.mdpi.com/1996-1073/14/22/7814/pdf (application/pdf)
https://www.mdpi.com/1996-1073/14/22/7814/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jeners:v:14:y:2021:i:22:p:7814-:d:684988

Access Statistics for this article

Energies is currently edited by Ms. Agatha Cao

More articles in Energies from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().