Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis
Abstract The present application note summarizes an advanced methodology that allows for deriving potential‐dependent volcano curves for energy storage and conversion processes. The conventional approach relies on the combination of density functional theory calculations and scaling relations for a...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2024-04-01
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| Series: | Electrochemical Science Advances |
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| Online Access: | https://doi.org/10.1002/elsa.202200014 |
| _version_ | 1797208219179810816 |
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| author | Kai S. Exner |
| author_facet | Kai S. Exner |
| author_sort | Kai S. Exner |
| collection | DOAJ |
| description | Abstract The present application note summarizes an advanced methodology that allows for deriving potential‐dependent volcano curves for energy storage and conversion processes. The conventional approach relies on the combination of density functional theory calculations and scaling relations for a single mechanistic pathway as well as a discussion of electrocatalytic activity by means of the potential‐determining step, determined at the equilibrium potential of the reaction. Herein, it is illustrated how several reaction mechanisms can be factored into the volcano curve and how the rate‐determining step based on the descriptor Gmax(U) can be derived by a rigorous thermodynamic analysis of adsorption free energies fed by a data‐inspired methodology. |
| first_indexed | 2024-04-24T09:35:19Z |
| format | Article |
| id | doaj.art-54e38000ea414a429c3f6048060811bc |
| institution | Directory Open Access Journal |
| issn | 2698-5977 |
| language | English |
| last_indexed | 2024-04-24T09:35:19Z |
| publishDate | 2024-04-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Electrochemical Science Advances |
| spelling | doaj.art-54e38000ea414a429c3f6048060811bc2024-04-15T09:40:21ZengWiley-VCHElectrochemical Science Advances2698-59772024-04-0142n/an/a10.1002/elsa.202200014Toward data‐ and mechanistic‐driven volcano plots in electrocatalysisKai S. Exner0Faculty of Chemistry Theoretical Inorganic Chemistry University Duisburg‐Essen Essen GermanyAbstract The present application note summarizes an advanced methodology that allows for deriving potential‐dependent volcano curves for energy storage and conversion processes. The conventional approach relies on the combination of density functional theory calculations and scaling relations for a single mechanistic pathway as well as a discussion of electrocatalytic activity by means of the potential‐determining step, determined at the equilibrium potential of the reaction. Herein, it is illustrated how several reaction mechanisms can be factored into the volcano curve and how the rate‐determining step based on the descriptor Gmax(U) can be derived by a rigorous thermodynamic analysis of adsorption free energies fed by a data‐inspired methodology.https://doi.org/10.1002/elsa.202200014data‐driven approachesdescriptor‐based analysiselectrocatalysispotential‐determining steprate‐determining stepvolcano plot |
| spellingShingle | Kai S. Exner Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis Electrochemical Science Advances data‐driven approaches descriptor‐based analysis electrocatalysis potential‐determining step rate‐determining step volcano plot |
| title | Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis |
| title_full | Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis |
| title_fullStr | Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis |
| title_full_unstemmed | Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis |
| title_short | Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis |
| title_sort | toward data and mechanistic driven volcano plots in electrocatalysis |
| topic | data‐driven approaches descriptor‐based analysis electrocatalysis potential‐determining step rate‐determining step volcano plot |
| url | https://doi.org/10.1002/elsa.202200014 |
| work_keys_str_mv | AT kaisexner towarddataandmechanisticdrivenvolcanoplotsinelectrocatalysis |