<abstract xmlns="http://www.w3.org/1999/xhtml">Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H2O and CO2 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 CO2-reduction to ethylene and anodic H2O oxidation to hydrogen peroxide. We perform <italic>ab initio</italic> calculations on the atomistic 2D graphene-based models with attached Cu atoms foreseen for dissociation of CO2 and H2O 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 Cun/graphene (0001) surface is also reported.</abstract>

Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H2O and CO2 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 CO2-reduction to ethylene and anodic H2O oxidation to hydrogen peroxide. We perform ab initio calculations on the atomistic 2D graphene-based models with attached Cu atoms foreseen for dissociation of CO2 and H2O 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 Cun/graphene (0001) surface is also reported.

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

Latvian Journal of Physics and Technical Sciences

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H2O...

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

Published Online: Jan 25, 2019

Page range: 30 - 34

DOI: https://doi.org/10.2478/lpts-2018-0041

Keywords
Cu-decorated graphene, DFT, electronic properties, ESM

© 2018 S. Piskunov et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Published Online: Jan 25, 2019

Page range: 30 - 34

DOI: https://doi.org/10.2478/lpts-2018-0041

KeywordsCu-decorated graphene, DFT, electronic properties, ESM

© 2018 S. Piskunov et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Keywords
Cu-decorated graphene, DFT, electronic properties, ESM