dc.contributor.author | Piqué, Oriol | |
dc.contributor.author | Illas, Francesc | |
dc.contributor.author | Calle Vallejo, Federico | |
dc.date.accessioned | 2023-03-22T17:24:47Z | |
dc.date.available | 2023-03-22T17:24:47Z | |
dc.date.issued | 2020-03-09 | |
dc.identifier.citation | Physical Chemistry Chemical Physics 22(13) : 6797-6803 (2020) | es_ES |
dc.identifier.issn | 1463-9076 | |
dc.identifier.issn | 1463-9084 | |
dc.identifier.uri | http://hdl.handle.net/10810/60458 | |
dc.description.abstract | Thermodynamic analysis of the oxygen evolution reaction (OER) hints toward an intrinsic overpotential caused by the nonoptimal adsorption-energy scaling relation between OH and OOH. Consequently, nowadays it is a widely accepted yet unverified rule of thumb that breaking such scaling relation results in enhanced catalytic activity. In this Perspective, we show that breaking the OH-OOH scaling relation does not per se lower the OER overpotential. Instead, electrocatalytic symmetry and ease of optimization are shown to be key factors when screening for enhanced OER catalysts. The essence of electrocatalytic symmetry is captured by a descriptor called electrochemical-step symmetry index (ESSI). In turn, the ease of optimization and whether it should be scaling-based or scaling-free is provided by a procedure called delta−epsilon optimization. Finally, taking the search for bifunctional catalysts for oxygen electrocatalysis as an example, we show that the alternative analysis can be straightforwardly extended to other electrocatalytic reactions. | es_ES |
dc.description.sponsorship | This work was supported by Spanish MICIUN's RTI2018-095460-B-I00 and María de Maeztu MDM-2017-0767 grants and, in part, by Generalitat de Catalunya 2017SGR13, XRQTC grants and by COST Action 18234, supported by COST (European Cooperation in Science and Technology). F. C. V. thanks the Spanish MICIUN for a Ramón y Cajal research contract (RYC-2015-18996) and F. I. acknowledges additional support from the 2015 ICREA Academia Award for Excellence in University Research. O. P. thanks the Spanish MICIUN for an FPI PhD grant (PRE2018-083811). We are thankful to Red Española de Supercomputación (RES) for super-computing time at SCAYLE (projects QS-2019-3-0018, QS-2019-2-0023, and QCM-2019-1-0034). The use of supercomputing facilities at SURFsara was sponsored by NWO Physical Sciences. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | RSC | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIUN/RTI2018-095460-B-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.title | Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | ©2020 Royal Society of Chemistry | es_ES |
dc.relation.publisherversion | https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00896f | es_ES |
dc.identifier.doi | 10.1039/D0CP00896F | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |