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Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms

Metal-N-doped carbon is a promising replacement for non-precious-metal catalysts such as Pt for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cells (PEMFCs). Although these materials have relatively good catalytic activity and are cost-effective, they still have lower ORR...

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Autores principales: Cho, Ara, Park, Byoung Joon, Han, Jeong Woo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9019222/
https://www.ncbi.nlm.nih.gov/pubmed/35464195
http://dx.doi.org/10.3389/fchem.2022.873609
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author Cho, Ara
Park, Byoung Joon
Han, Jeong Woo
author_facet Cho, Ara
Park, Byoung Joon
Han, Jeong Woo
author_sort Cho, Ara
collection PubMed
description Metal-N-doped carbon is a promising replacement for non-precious-metal catalysts such as Pt for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cells (PEMFCs). Although these materials have relatively good catalytic activity and are cost-effective, they still have lower ORR activity than Pt, and so improving their performances is greatly required. In this study, high-throughput screening was employed based on density functional theory (DFT) calculations to search for good candidate catalysts with a transition metal atom coordinated by heteroatoms (B, N, S, O, and P) embedded in a graphene structure. In addition, coordinating a transition metal with two types of heteroatom dopants in a graphene structure was also considered. We calculated the binding energies of ORR intermediates on metal-heteroatom-based graphene structures because they are known to play a key role in ORR. Based on our results, the new group of electrocatalysts imparts excellent ORR activity for PEMFCs, and we suggest that our approach provides useful insight into exploring other promising candidate catalysts.
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spelling pubmed-90192222022-04-21 Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms Cho, Ara Park, Byoung Joon Han, Jeong Woo Front Chem Chemistry Metal-N-doped carbon is a promising replacement for non-precious-metal catalysts such as Pt for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cells (PEMFCs). Although these materials have relatively good catalytic activity and are cost-effective, they still have lower ORR activity than Pt, and so improving their performances is greatly required. In this study, high-throughput screening was employed based on density functional theory (DFT) calculations to search for good candidate catalysts with a transition metal atom coordinated by heteroatoms (B, N, S, O, and P) embedded in a graphene structure. In addition, coordinating a transition metal with two types of heteroatom dopants in a graphene structure was also considered. We calculated the binding energies of ORR intermediates on metal-heteroatom-based graphene structures because they are known to play a key role in ORR. Based on our results, the new group of electrocatalysts imparts excellent ORR activity for PEMFCs, and we suggest that our approach provides useful insight into exploring other promising candidate catalysts. Frontiers Media S.A. 2022-04-06 /pmc/articles/PMC9019222/ /pubmed/35464195 http://dx.doi.org/10.3389/fchem.2022.873609 Text en Copyright © 2022 Cho, Park and Han. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Cho, Ara
Park, Byoung Joon
Han, Jeong Woo
Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
title Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
title_full Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
title_fullStr Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
title_full_unstemmed Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
title_short Computational Screening of Single-Metal-Atom Embedded Graphene-Based Electrocatalysts Stabilized by Heteroatoms
title_sort computational screening of single-metal-atom embedded graphene-based electrocatalysts stabilized by heteroatoms
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9019222/
https://www.ncbi.nlm.nih.gov/pubmed/35464195
http://dx.doi.org/10.3389/fchem.2022.873609
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