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

Funding from European Union’s Horizon 2020 Research and Innovation Programme project under grant agreement No. 768789 is greatly acknowledged.Substitution 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.Horizon 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 CAMART

Enhanced lithium storage and chemical diffusion in metal-LiF nanocomposites: Experimental and theoretical results

10.1103/PhysRevB.76.235414Physical Review B - Condensed Matter and Materials Physics7623-PRBM

First-principles study of bulk and surface oxygen vacancies in SrTiO 3 crystal

61.72.jd Vacancies, 71.15.Ap Basis sets and related methodology, 61.72.jn Color centers,