jianglst / pes_model_for_alkaline_her

PES_model_for_alkaline_HER

(1) The code named 'DiabeticPES.py' was written by Philomena Schlexer Lamoureux (https://github.com/SUNCAT-Center/CatHub/blob/master/cathub/pet_barriers.py);

(2) 'AlkalineHER.py' is to solve the kinetics of alkaline HER on Pt(100) and Pt(111). The thermal fluctuation of water at the electrode-solvent interface was taken into consideration;

(3) The framework can be used in other charge transfer reactions, if necessary data are added to the 'AlkalineHER.py';

(4) More details can be found in the main-text and supporting information of the paper entitled 'Modelling Potential-dependent Electrochemical Activation Barriers - Revisiting the Alkaline Hydrogen Evolution Reaction (by Jiang Li, Joakim Halldin Stenlida,Thomas Ludwiga,Philomena Schlexer Lamoureuxa, Frank Abild-Pedersenb)'.