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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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Autor principal: Calle‐Vallejo, Federico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2023
Materias:
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.
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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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