Calculations of Product Selectivity in Electrochemical CO2 Reduction

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorHussain, Javeden_US
dc.contributor.authorJonsson, Hannesen_US
dc.contributor.authorSkulason, Egillen_US
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.organizationUniversity of Icelanden_US
dc.date.accessioned2018-09-04T11:14:04Z
dc.date.available2018-09-04T11:14:04Z
dc.date.issued2018-06en_US
dc.description.abstractCO2 can be reduced electrochemically to form valuable chemicals such as hydrocarbons and alcohols using copper electrodes, whereas the other metal electrodes tested so far mainly form CO or formate, or only the side product, H-2. Accurate modeling of electrochemical reaction rates including the complex environment of an electrical double layer in the presence of an applied electrical potential is challenging. We show here that calculated rates, obtained using a combination of density functional and rate theory, are in close agreement with available experimental data on the formation of the various products on several metal electrodes and over a range in applied potential, thus demonstrating the applicability of the theoretical methodology. The results explain why copper electrodes give a significant yield of hydrocarbons and alcohols, and why methane, ethylene, and ethanol are formed in electroreduction rather than methanol, which is the main product when H-2 gas reacts with CO2 on copper catalyst. The insight obtained from the calculations is used to develop criteria for identifying new and improved catalysts for electrochemical CO2 reduction.en
dc.description.versionPeer revieweden
dc.format.extent19
dc.format.extent5240-5249
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationHussain, J, Jonsson, H & Skulason, E 2018, ' Calculations of Product Selectivity in Electrochemical CO2 Reduction ', ACS Catalysis, vol. 8, no. 6, pp. 5240-5249 . https://doi.org/10.1021/acscatal.7b03308en
dc.identifier.doi10.1021/acscatal.7b03308en_US
dc.identifier.issn2155-5435
dc.identifier.otherPURE UUID: c778400a-4d81-43c3-88f7-3100c96f9ff7en_US
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/c778400a-4d81-43c3-88f7-3100c96f9ff7en_US
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/27992291/SCI_Hussain_Calculations_of_Product_Catalysis.pdfen_US
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/33820
dc.identifier.urnURN:NBN:fi:aalto-201809044940
dc.language.isoenen
dc.relation.ispartofseriesACS CATALYSISen
dc.relation.ispartofseriesVolume 8, issue 6en
dc.rightsopenAccessen
dc.subject.keywordreaction mechanismen_US
dc.subject.keywordelectrochemical CO2 reduction reactionen_US
dc.subject.keywordelectrocatalysisen_US
dc.subject.keyworddensity functional theory calculationsen_US
dc.subject.keywordselectivityen_US
dc.subject.keywordDENSITY-FUNCTIONAL THEORYen_US
dc.subject.keywordTRANSITION-METAL ELECTRODESen_US
dc.subject.keywordHYDROGEN-EVOLUTION REACTIONen_US
dc.subject.keywordINITIO MOLECULAR-DYNAMICSen_US
dc.subject.keywordSOLID-LIQUID INTERFACEen_US
dc.subject.keywordCARBON-DIOXIDEen_US
dc.subject.keywordCOPPER ELECTRODESen_US
dc.subject.keywordAB-INITIOen_US
dc.subject.keywordELECTROCATALYTIC CONVERSIONen_US
dc.subject.keywordOXYGEN REDUCTIONen_US
dc.titleCalculations of Product Selectivity in Electrochemical CO2 Reductionen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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