Talk - Hannes Jonsson: 'Calculations of electrochemical reduction of CO2 to form hydrocarbons and alcohols'
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University of Iceland
Calculations of electrochemical reduction of CO2 to form hydrocarbons and alcohols
Calculations based on rate theory and density functional theory are used to establish the mechanism of electrochemical reduction of CO2 to methane
and various other products. Excellent agreement with measurements is obtained and the calculated results are used to establish a two parameter
descriptor that can be used to identify improved catalysts for this important reaction. Calculations of the current density for CO2 electroreduction and
hydrogen gas formation have been carried out for the close packed surfaces of Cu, Pt, Au, Ag, Ni, Rh, Ir and Fe using DFT and HTST calculations
of a realistic model of the electrochemical interface. The formation mechanism of various products, including methane, ethylene, methanol, ethanol, and
CO in CO2 electroreduction on Cu(111) has been established. The results illustrate how important it is to evaluate the activation energy as a function of
applied potential in order to identify the correct reaction mechanism.
1. J. Hussain, E. Skúlason and H. Jónsson, Procedia Comp. Sci. 51, 1865 (2015).
2. J. Hussain, H. Jónsson and E. Skúlason, Faraday Discuss. 195, 619 (2016).
3. J. Hussain, H. Jónsson and E. Skúlason, ACS Catalysis (in press).