Cation effects in alkaline HER

Thanks to the hard work of Sumit Bawari and the collaboration within ANR Hykalin, we have identified the barrier of water dissociation as a critical, cation-dependent step during the alkaline hydrogen evolution reaction. This is one of the first applications of our electrostatic embedding QM/MM exploiting VASP and CP2K, as developed during the ANR TERS_NORMAL through the thesis of Mingjun Gu. Check out our publication in ACS Electrochemistry. My first publication in this journal!