Speaker:

Hannes Johannson

University of Iceland

Title:

Calculations of electrochemical reduction of CO2 to form hydrocarbons and alcohols

Abstract:

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).