dc.contributor.author | Piqué, Oriol | |
dc.contributor.author | Viñes, Francesc | |
dc.contributor.author | Illas, Francesc | |
dc.contributor.author | Calle Vallejo, Federico | |
dc.date.accessioned | 2023-03-22T17:14:26Z | |
dc.date.available | 2023-03-22T17:14:26Z | |
dc.date.issued | 2020-08-21 | |
dc.identifier.citation | ACS Catalysis 10(18) : 10488-10494 (2020) | es_ES |
dc.identifier.issn | 2155-5435 | |
dc.identifier.uri | http://hdl.handle.net/10810/60457 | |
dc.description.abstract | The discovery of oxide-derived copper catalysts for CO2 electroreduction is an outstanding advance in the field of electrocatalysis. Their low overpotentials and improved selectivity towards C2 products make them unique. However, the structure of the active sites responsible for these improvements remains unclear. Herein, by means of a computational model including thermodynamic, kinetic, solvent and cation effects, we outline the atomic structure of the active sites responsible for ethanol evolution in OD-Cu catalysts. We also point out the specific features that determine selectivity and pinpoint the design criteria that should be fulfilled to enhance the catalysts’ selectivity toward ethanol. Specifically, we propose that square, four-atom Cu islands are the active sites of OD-Cu for CORR to ethanol, as they display favorable *CO dimerization and ethanol selectivity by virtue of their square, undercoordinated structure. | es_ES |
dc.description.sponsorship | This work has been supported by Spanish MICIUN’s RTI2018-095460-B-I00 and Marı́a de Maeztu MDM-2017-0767 grants and, in part, by Generalitat de Catalunya 2017SGR13 grant and by COST Action 18234, supported by the COST (the 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). F.V. thanks the Spanish MICIUN for a Ramón y Cajal research contract (RYC-2012-10129). We are thankful to Red Española de Supercomputación (RES) for supercomputing 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. F.C.-V. thanks Dr. Ioannis Katsounaros for insightful discussions. Patricia Verdugo is gratefully acknowledged for her help with the design of the table of contents figure. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | ACS | 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.subject | CO and CO2 electroreduction | es_ES |
dc.subject | ethanol production | es_ES |
dc.subject | oxide-derived Cu | es_ES |
dc.subject | electrocatalysis | es_ES |
dc.subject | selectivity | es_ES |
dc.title | Elucidating the Structure of Ethanol-Producing Active Sites at Oxide-Derived Cu Electrocatalysts | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2020 American Chemical Society | es_ES |
dc.relation.publisherversion | https://pubs.acs.org/doi/full/10.1021/acscatal.0c01880 | es_ES |
dc.identifier.doi | 10.1021/acscatal.0c01880 | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |