AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications
Date
2018
Authors
Piskunov, Sergei
Zhukovskii, Y.F.
Sokolov, M.N.
Kleperis, Janis
Journal Title
Journal ISSN
Volume Title
Publisher
Sciendo
Abstract
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.
Description
Funding from European Union’s Horizon 2020 Research and Innovation Programme project under grant agreement No. 768789 is greatly acknowledged.
Keywords
Cu-decorated graphene , DFT , electronic properties , ESM