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						<h1 itemprop="headline">Talk - Hannes Jonsson: &#039;Calculations of electrochemical reduction of CO2 to form hydrocarbons and alcohols&#039;</h1>
						
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													Af
												

											
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														<span itemprop="name">Karin Vittrup</span>
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									<p><strong>Speaker:</strong>
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<p>Hannes Johannson
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<p>University of Iceland
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<p><strong>Title:</strong>
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<p> Calculations of electrochemical reduction of CO2 to form hydrocarbons and alcohols 
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<p>&nbsp;</p>
<p><strong>Abstract:</strong>
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<p> Calculations based on rate theory and density functional theory are used to establish the mechanism of electrochemical reduction of CO2 to methane&nbsp;<br> and various other products. Excellent agreement with measurements is obtained and the calculated results are used to establish a two parameter&nbsp;<br> descriptor that can be used to identify improved catalysts for this important reaction. Calculations of the current density for CO2 electroreduction and&nbsp;<br> 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&nbsp;<br> of a realistic model of the electrochemical interface. The formation mechanism of various products, including methane, ethylene, methanol, ethanol, and&nbsp;<br> 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&nbsp;<br> applied potential in order to identify the correct reaction mechanism.<br> <br> 1.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; J. Hussain, E. Skúlason and H. Jónsson, Procedia Comp. Sci. 51, 1865 (2015).&nbsp;<br> 2.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; J. Hussain, H. Jónsson and E. Skúlason, Faraday Discuss. 195, 619 (2016).&nbsp;<br> 3.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; J. Hussain, H. Jónsson and E. Skúlason, ACS Catalysis (in press). </p>
								
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