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dc.contributor.authorVerma, Anand M.
dc.contributor.authorHonkala, Karoliina
dc.contributor.authorMelander, Marko M.
dc.date.accessioned2021-03-05T13:03:37Z
dc.date.available2021-03-05T13:03:37Z
dc.date.issued2021
dc.identifier.citationVerma, A. M., Honkala, K., & Melander, M. M. (2021). Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction. <i>Frontiers in Energy Research</i>, <i>8</i>, Article 606742. <a href="https://doi.org/10.3389/fenrg.2020.606742" target="_blank">https://doi.org/10.3389/fenrg.2020.606742</a>
dc.identifier.otherCONVID_51776012
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/74511
dc.description.abstractThe electrocatalytic CO2 reduction reaction (CO2RR) is considered as one of the most promising approaches to synthesizing carbonaceous fuels and chemicals without utilizing fossil resources. However, current technologies are still in the early phase focusing primarily on identifying optimal electrode materials and reaction conditions. Doped graphene-based materials are among the best CO2RR electrocatalysts and in the present work we have performed a computational screening study to identify suitable graphene catalysts for CO2RR to CO under alkaline conditions. Several types of modified-graphene frameworks doped with metallic and non-metallic elements were considered. After establishing thermodynamically stable electrodes, the electrochemical CO2RR to CO is studied in the alkaline media. Both concerted proton-coupled electron transfer (PCET) and decoupled proton and electron transfer (ETPT) mechanisms were considered by developing and using a generalization of the computational hydrogen electrode approach. It is established that the CO2 electrosorption and associated charge transfer along the ETPT pathway are of utmost importance and significantly impact the electrochemical thermodynamics of CO2RR. Our study suggests an exceptional performance of metal-doped nitrogen-coordinated graphene electrodes, especially 3N-coordinated graphene electrodes.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherFrontiers Media SA
dc.relation.ispartofseriesFrontiers in Energy Research
dc.rightsCC BY 4.0
dc.subject.otherelectrosorption
dc.subject.otherproton-coupled electron transfer
dc.titleComputational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202103051868
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.relation.issn2296-598X
dc.relation.volume8
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 Verma, Honkala and Melander.
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber317739
dc.relation.grantnumber307853
dc.subject.ysografeeni
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysoelektrokatalyysi
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p24483
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p38660
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3389/fenrg.2020.606742
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramTutkijatohtori, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundingprogramPostdoctoral Researcher, AoFen
jyx.fundinginformationMM was supported by the Academy of Finland grants 307853 and 317739. AV and KH were supported by the Academy of Finland grant 317739.


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