O-M-Seg-4 Density Functional Theory Computation of Electrocatalytic Activation Barriers

Monday, June 3, 2013: 10:40 AM
Segell (Galt House Hotel)
Michael Janik, Gholamreza Rostamikia, Kuan-Yu Yeh and Sneha Akhade, Pennsylvania State University, USA.
Though DFT studies of electrocatalytic systems are wide-spread, the calculation of activation barriers for electrochemical elementary steps remains challenging.  A simple DFT approach will be presented to estimate these barriers for inner sphere electrochemical reactions.  Example applications will include the oxygen reduction, carbon dioxide reduction, and borohydride oxidation reactions.

Extended Abstracts: