AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications

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dc.contributor.authorPiskunov, Sergei
dc.contributor.authorZhukovskii, Y.F.
dc.contributor.authorSokolov, M.N.
dc.contributor.authorKleperis, Janis
dc.date.accessioned2020-08-19T16:59:13Z
dc.date.available2020-08-19T16:59:13Z
dc.date.issued2018
dc.descriptionFunding from European Union’s Horizon 2020 Research and Innovation Programme project under grant agreement No. 768789 is greatly acknowledged.en_US
dc.description.abstractSubstitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H 2 O and CO 2 to produce carbon and hydrogen, respectively, can serve as direct synthesis of bulk chemicals and fuels. We plan to design and develop a prototype of electrochemical reactor combining cathodic CO 2 -reduction to ethylene and anodic H 2 O oxidation to hydrogen peroxide. We perform ab initio calculations on the atomistic 2D graphene-based models with attached Cu atoms foreseen for dissociation of CO 2 and H 2 O containing complexes, electronic properties of which are described taking into account elemental electrocatalytical reaction steps. The applicability of the model nanostructures for computer simulation on electrical conductivity of charged Cu n /graphene (0001) surface is also reported.en_US
dc.description.sponsorshipHorizon 2020 Framework Programme 768789; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART²en_US
dc.identifier.doi10.2478/lpts-2018-0041
dc.identifier.issn0868-8257
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/52399
dc.language.isoengen_US
dc.publisherSciendoen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesLatvian Journal of Physics and Technical Sciences;55 (6)
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCu-decorated grapheneen_US
dc.subjectDFTen_US
dc.subjectelectronic propertiesen_US
dc.subjectESMen_US
dc.titleAB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applicationsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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