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

We examined the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) of Pt-based Pt<sub>3</sub>M/Pt nanoalloy catalysts (where M represents a 3d transition metal) for bifunctional electrocatalysts using spin-polarized density functional theory calculations. First, the stab...

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Autores principales:	Seung-hoon Kim, Yoonmook Kang, Hyung Chul Ham
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	electrocatalyst oxygen evolution reaction oxygen reduction reaction bifunctional density functional theory Technology T
Acceso en línea:	https://doaj.org/article/a62f13ced36e44b082028ee823af252a
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spelling	oai:doaj.org-article:a62f13ced36e44b082028ee823af252a2021-11-25T17:28:57ZFirst-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects10.3390/en142278141996-1073https://doaj.org/article/a62f13ced36e44b082028ee823af252a2021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1073/14/22/7814https://doaj.org/toc/1996-1073We examined the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) of Pt-based Pt<sub>3</sub>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<sub>3</sub>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<sub>3</sub>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<sub>3</sub>Ni/Pt<sub>skin</sub> 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.Seung-hoon KimYoonmook KangHyung Chul HamMDPI AGarticleelectrocatalystoxygen evolution reactionoxygen reduction reactionbifunctionaldensity functional theoryTechnologyTENEnergies, Vol 14, Iss 7814, p 7814 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	electrocatalyst oxygen evolution reaction oxygen reduction reaction bifunctional density functional theory Technology T
spellingShingle	electrocatalyst oxygen evolution reaction oxygen reduction reaction bifunctional density functional theory Technology T Seung-hoon Kim Yoonmook Kang Hyung Chul Ham First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
description	We examined the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) of Pt-based Pt<sub>3</sub>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<sub>3</sub>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<sub>3</sub>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<sub>3</sub>Ni/Pt<sub>skin</sub> 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.
format	article
author	Seung-hoon Kim Yoonmook Kang Hyung Chul Ham
author_facet	Seung-hoon Kim Yoonmook Kang Hyung Chul Ham
author_sort	Seung-hoon Kim
title	First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
title_short	First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
title_full	First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
title_fullStr	First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
title_full_unstemmed	First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
title_sort	first-principles study of pt-based bifunctional oxygen evolution & reduction electrocatalyst: interplay of strain and ligand effects
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/a62f13ced36e44b082028ee823af252a
work_keys_str_mv	AT seunghoonkim firstprinciplesstudyofptbasedbifunctionaloxygenevolutionreductionelectrocatalystinterplayofstrainandligandeffects AT yoonmookkang firstprinciplesstudyofptbasedbifunctionaloxygenevolutionreductionelectrocatalystinterplayofstrainandligandeffects AT hyungchulham firstprinciplesstudyofptbasedbifunctionaloxygenevolutionreductionelectrocatalystinterplayofstrainandligandeffects
_version_	1718412303842410496

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

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