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dc.contributor.authorPedersen, Pernille D.
dc.contributor.authorMelander, Marko M.
dc.contributor.authorBligaard, Thomas
dc.contributor.authorVegge, Tejs
dc.contributor.authorHonkala, Karoliina
dc.contributor.authorHansen, Heine A.
dc.date.accessioned2023-11-13T07:35:42Z
dc.date.available2023-11-13T07:35:42Z
dc.date.issued2023
dc.identifier.citationPedersen, P. D., Melander, M. M., Bligaard, T., Vegge, T., Honkala, K., & Hansen, H. A. (2023). Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe2 Edges. <i>Journal of Physical Chemistry C</i>, <i>127</i>(38), 18855-18864. <a href="https://doi.org/10.1021/acs.jpcc.3c04474" target="_blank">https://doi.org/10.1021/acs.jpcc.3c04474</a>
dc.identifier.otherCONVID_184955839
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/91895
dc.description.abstractMoTe2 has been experimentally and theoretically identified as a promising cathode candidate for electrocatalytic CO2 reduction (CO2RR). A full understanding of its reactivity requires special consideration of the reaction kinetics, but this is challenging due to the varying electrode potential in the canonical density functional theory (DFT), which calls for grand canonical, constant potential methods. Here, the full reaction pathways for the CO2RR to CO and the competing hydrogen evolution reaction (HER) are investigated on a MoTe2 edge in an alkaline medium using a grand canonical ensemble DFT approach with a hybrid solvent model to understand the explicit effect of the applied potential. Our results show that the barrier of the first CO2RR step, the CO2 adsorption, is lower than the first HER step, the Volmer step, which implies that the CO2RR is favored. We also find that at more negative potentials, the first CO2RR steps become more favorable, whereas CO desorption becomes less favorable, indicating that further CO reduction is expected instead of CO desorption. However, the potential of the Volmer step depends more strongly on the potential than CO2 adsorption, making HER more favorable at more negative potentials. Overall, our study identified edge-rich MoTe2 nanoribbons as possible catalysts for alkaline CO2RR.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofseriesJournal of Physical Chemistry C
dc.rightsIn Copyright
dc.subject.otheradsorption
dc.subject.otherdesorption
dc.subject.otherevolution reactions
dc.subject.otherfree energy
dc.subject.othertransfer reactions
dc.titleGrand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe2 Edges
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202311137919
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineResurssiviisausyhteisöfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.contributor.oppiaineSchool of Resource Wisdomen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange18855-18864
dc.relation.issn1932-7447
dc.relation.numberinseries38
dc.relation.volume127
dc.type.versionacceptedVersion
dc.rights.copyright© 2023 American Chemical Society
dc.rights.accesslevelopenAccessfi
dc.subject.ysoelektrodit
dc.subject.ysomolybdeeni
dc.subject.ysoelektrokatalyysi
dc.subject.ysotelluuri
dc.subject.ysosähkökemia
dc.subject.ysopelkistys
dc.subject.ysohiilidioksidin talteenotto ja varastointi
dc.subject.ysotiheysfunktionaaliteoria
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p14077
jyx.subject.urihttp://www.yso.fi/onto/yso/p11107
jyx.subject.urihttp://www.yso.fi/onto/yso/p38660
jyx.subject.urihttp://www.yso.fi/onto/yso/p22857
jyx.subject.urihttp://www.yso.fi/onto/yso/p8093
jyx.subject.urihttp://www.yso.fi/onto/yso/p9117
jyx.subject.urihttp://www.yso.fi/onto/yso/p24009
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1021/acs.jpcc.3c04474
jyx.fundinginformationThis project was funded by the Villum Foundation through the V-sustain project (No. 9455).
dc.type.okmA1


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