Calculations of Product Selectivity in Electrochemical CO2 Reduction

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Hussain, Javed
dc.contributor.author Jonsson, Hannes
dc.contributor.author Skulason, Egill
dc.date.accessioned 2018-09-04T11:14:04Z
dc.date.available 2018-09-04T11:14:04Z
dc.date.issued 2018-06
dc.identifier.citation Hussain , J , Jonsson , H & Skulason , E 2018 , ' Calculations of Product Selectivity in Electrochemical CO2 Reduction ' ACS CATALYSIS , vol 8 , no. 6 , pp. 5240-5249 . DOI: 10.1021/acscatal.7b03308 en
dc.identifier.issn 2155-5435
dc.identifier.other PURE UUID: c778400a-4d81-43c3-88f7-3100c96f9ff7
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/calculations-of-product-selectivity-in-electrochemical-co2-reduction(c778400a-4d81-43c3-88f7-3100c96f9ff7).html
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/27992291/SCI_Hussain_Calculations_of_Product_Catalysis.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/33820
dc.description.abstract CO2 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.format.extent 19
dc.format.extent 5240-5249
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries ACS CATALYSIS en
dc.relation.ispartofseries Volume 8, issue 6 en
dc.rights openAccess en
dc.subject.other 218 Environmental engineering en
dc.title Calculations of Product Selectivity in Electrochemical CO2 Reduction en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department University of Iceland
dc.contributor.department Department of Applied Physics
dc.subject.keyword reaction mechanism
dc.subject.keyword electrochemical CO2 reduction reaction
dc.subject.keyword electrocatalysis
dc.subject.keyword density functional theory calculations
dc.subject.keyword selectivity
dc.subject.keyword DENSITY-FUNCTIONAL THEORY
dc.subject.keyword TRANSITION-METAL ELECTRODES
dc.subject.keyword HYDROGEN-EVOLUTION REACTION
dc.subject.keyword INITIO MOLECULAR-DYNAMICS
dc.subject.keyword SOLID-LIQUID INTERFACE
dc.subject.keyword CARBON-DIOXIDE
dc.subject.keyword COPPER ELECTRODES
dc.subject.keyword AB-INITIO
dc.subject.keyword ELECTROCATALYTIC CONVERSION
dc.subject.keyword OXYGEN REDUCTION
dc.subject.keyword 218 Environmental engineering
dc.identifier.urn URN:NBN:fi:aalto-201809044940
dc.identifier.doi 10.1021/acscatal.7b03308
dc.type.version publishedVersion


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