(537b) Saddle Point Searches in Electrochemical Reactions
AIChE Annual Meeting
Wednesday, November 1, 2017 - 12:30pm to 1:00pm
The nudged elastic band (NEB) method has proven useful in evaluating minimum energy pathways (MEP) in chemical reactions. One can devise methods that continuously vary the number of electrons or the local field in the unit cell to keep the chemical potential of the electrode constant. This presents another difficulty: on-site energies of systems with different numbers of electrons cannot be directly compared since the energy reference varies between images. To circumvent this issue, we introduce a force integration method within the NEB method. This method relies solely on canonical force components parallel to the MEP in each image in the band. As the resolution of images increases, the potential energy surface approaches that of a grand-canonical system, and the path-independence of the potential energy means that the interpolated images need not lie on the minimum energy pathway.Â We employ this method to study the kinetics of the proton discharge step of the hydrogen evolution reaction.
 SkÃºlason, E.; Tripkovic, V.; BjÃ¶rketun, M. E.; GudmundsdÃ³ttir, S.; Karlberg, G.; Rossmeisl, J.; Bligaard, T.;Â JÃ³nsson, H.; NÃ¸rskov, J. K.Â J. Phys. Chem. CÂ 2010,Â 114Â (42), 18182â18197.