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SUMMARY:Calculations of the Electrochemical Reduction of CO2 and the Compe
 ting Hydrogen Evolution Reaction
DTSTART:20190912T093000
DTEND:20190912T103000
DTSTAMP:20260916T034810Z
UID:a77f7cb9cb8e9e6f6bf460e210d621993c1911860b61c4e4bc17737b
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Hannes JÓNSSON Faculty of Physical Sciences\, Universi
 ty of Iceland\, Hjardarhagi 2\, Reykjavík\, Iceland\nResults of theoreti
 cal calculations of electrochemical CO2 reduction to formate\, hydrocarbon
 s and alcohols will be presented. The mechanism for the formation of vario
 us products is established and the rate evaluated and compared with experi
 mental measurements. The rate of the main side reaction\, the hydrogen evo
 lution reaction\, is also estimated. The calculations are based on a detai
 led atomistic model of the electric double layer (metal slab and water lay
 er) and density functional theory calculations to evaluate not only the fr
 ee energy of intermediates as a function of applied voltage but also the a
 ctivation energy for each elementary step\, both Heyrovsky and Tafel react
 ions [1]. Comparison is also made with calculations using an implicit solv
 ation model [2]. A range of close packed metal surfaces are compared\, inc
 luding Cu\, Ag\, Au\, Ni\, Fe\, Rh\, Ir and Pt. The results are in remarka
 bly good agreement with the available measurements. A two parameters descr
 iptor is established that can help identify improved catalysts for this im
 portant reaction. The elucidation of the reaction mechanism of CO2 electro
 reduction to hydrocarbons and alcohols as well as the competing hydrogen e
 volution reaction is an important step towards the design of a selective a
 nd energy efficient catalyst for small scale\, decentralized fuel producti
 on using renewable energy sources and CO2 as reactant.
LOCATION:I17 4 K2 https://plan.epfl.ch/?room==I17%204%20K2
STATUS:CONFIRMED
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