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The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis
The quest for enhanced electrocatalysts can be boosted by descriptor‐based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute‐force routines that comb materials databases until an energetic criterion is verified. In this review, it...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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John Wiley and Sons Inc.
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10369287/ https://www.ncbi.nlm.nih.gov/pubmed/37102632 http://dx.doi.org/10.1002/advs.202207644 |
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author | Calle‐Vallejo, Federico |
author_facet | Calle‐Vallejo, Federico |
author_sort | Calle‐Vallejo, Federico |
collection | PubMed |
description | The quest for enhanced electrocatalysts can be boosted by descriptor‐based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute‐force routines that comb materials databases until an energetic criterion is verified. In this review, it is shown that an alternative is provided by generalized coordination numbers (denoted by [Formula: see text] or GCN), an inexpensive geometric descriptor for strained and unstrained transition metals and some alloys. [Formula: see text] captures trends in adsorption energies on both extended surfaces and nanoparticles and is used to elaborate structure‐sensitive electrocatalytic activity plots and selectivity maps. Importantly, [Formula: see text] outlines the geometric configuration of the active sites, thereby enabling an atom‐by‐atom design, which is not possible using energetic descriptors. Specific examples for various adsorbates (e.g., *OH, *OOH, *CO, and *H), metals (e.g., Pt and Cu), and electrocatalytic reactions (e.g., O(2) reduction, H(2) evolution, CO oxidation, and reduction) are presented, and comparisons are made against other descriptors. |
format | Online Article Text |
id | pubmed-10369287 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-103692872023-07-27 The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis Calle‐Vallejo, Federico Adv Sci (Weinh) Reviews The quest for enhanced electrocatalysts can be boosted by descriptor‐based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute‐force routines that comb materials databases until an energetic criterion is verified. In this review, it is shown that an alternative is provided by generalized coordination numbers (denoted by [Formula: see text] or GCN), an inexpensive geometric descriptor for strained and unstrained transition metals and some alloys. [Formula: see text] captures trends in adsorption energies on both extended surfaces and nanoparticles and is used to elaborate structure‐sensitive electrocatalytic activity plots and selectivity maps. Importantly, [Formula: see text] outlines the geometric configuration of the active sites, thereby enabling an atom‐by‐atom design, which is not possible using energetic descriptors. Specific examples for various adsorbates (e.g., *OH, *OOH, *CO, and *H), metals (e.g., Pt and Cu), and electrocatalytic reactions (e.g., O(2) reduction, H(2) evolution, CO oxidation, and reduction) are presented, and comparisons are made against other descriptors. John Wiley and Sons Inc. 2023-04-27 /pmc/articles/PMC10369287/ /pubmed/37102632 http://dx.doi.org/10.1002/advs.202207644 Text en © 2023 The Authors. Advanced Science published by Wiley‐VCH GmbH https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Reviews Calle‐Vallejo, Federico The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis |
title | The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis |
title_full | The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis |
title_fullStr | The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis |
title_full_unstemmed | The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis |
title_short | The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis |
title_sort | abc of generalized coordination numbers and their use as a descriptor in electrocatalysis |
topic | Reviews |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10369287/ https://www.ncbi.nlm.nih.gov/pubmed/37102632 http://dx.doi.org/10.1002/advs.202207644 |
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