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dc.contributor.authorPiqué, Oriol
dc.contributor.authorLow, Qi Hang
dc.contributor.authorHandoko, Albertus D.
dc.contributor.authorYeo, Boon Siang
dc.contributor.authorCalle Vallejo, Federico
dc.date.accessioned2023-03-22T17:48:02Z
dc.date.available2023-03-22T17:48:02Z
dc.date.issued2021-02-01
dc.identifier.citationAngewandte Chemie 133(19) : 10879-10885 (2021)es_ES
dc.identifier.issn0044-8249
dc.identifier.issn1521-3757
dc.identifier.urihttp://hdl.handle.net/10810/60460
dc.description.abstractThe electrochemical CO and CO2 reduction reactions (CORR and CO2RR) using copper catalysts and renewable electricity hold promise as a carbon-neutral route to produce commodity chemicals and fuels. However, the exact mechanisms and structure sensitivity of Cu electrodes toward C2 products are still under debate. Herein, we investigate ethylene oxide reduction (EOR) as a proxy to the late stages of CORR to ethylene, and the results are compared to those of acetaldehyde reduction to ethanol. DFT calculations show that ethylene oxide undergoes ring opening before exclusively reducing to ethylene via *OH formation. A selectivity map for the late stages of CORR and CO2RR based on generalized coordination numbers ( CN ) shows that sites with moderate coordination ( 5.9 < CN < 7.5 ) are efficient for ethylene production, with pristine Cu(100) being more active than defective surfaces such as Cu(311). In contrast, kinks and edges are more active for ethanol production, and (111) terraces are relatively inert.es_ES
dc.description.sponsorshipF.C.-V. acknowledges funding from Spanish MICIUN RTI2018-095460-B-I00, RYC-2015-18996 and María de Maeztu MDM-2017-0767 grants, and partly by Generalitat de Catalunya 2017SGR13. O.P. thanks the Spanish MICIUN for a PhD grant (PRE2018-083811). We thank Red Española de Supercomputación (RES) for supercomputing time at SCAYLE (projects QS-2019-3-0018, QS-2019-2-0023, and QCM-2019-1-0034), MareNostrum (project QS-2020-1-0012), and CENITS (project QS-2020-2-0021). The use of supercomputing facilities at SURFsara was sponsored by NWO Physical Sciences, with financial support by NWO. Q.H.L. and B.S.Y. acknowledge funding from the National University of Singapore (R-143-000-B52-114 and R-143-000-A64-114), National University of Singapore Flagship Green Energy Program (R-143-000-A55-733 and R-143-000-A55-646), and the Solar Energy Research Institute of Singapore (SERIS).es_ES
dc.language.isoenges_ES
dc.publisherWileyes_ES
dc.relationinfo:eu-repo/grantAgreement/MICIUN/RTI2018-095460-B-I0es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.titleSelectivity Map for the Late Stages of CO and CO2 Reduction to C2 Species on Cu Electrodeses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder(c) 2021 Wileyes_ES
dc.relation.publisherversionhttps://onlinelibrary.wiley.com/doi/10.1002/ange.202014060es_ES
dc.identifier.doi10.1002/anie.202014060
dc.departamentoesPolímeros y Materiales Avanzados: Física, Química y Tecnologíaes_ES
dc.departamentoeuPolimero eta Material Aurreratuak: Fisika, Kimika eta Teknologiaes_ES


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