DFT calculations on the reaction mechanisms in alkaline hydrogen evolution reaction

NAISS 2023/22-9


NAISS Small Compute

Principal Investigator:

Chenxi Li


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10402: Physical Chemistry




Hydrogen evolution reaction (HER) is a fundamental process in electrocatalysis and plays an important role in sustainable energy. However, the kinetics of HER in alkaline media is 2 or 3 orders of magnitude slower than that in acidic media, which is the main bottleneck that limits the development of alkaline water electrolysis. This phenomenon may be caused by the initial water dissociation process in the Volmer step of the alkaline HER. Our lab has synthesized multiples kinds of electrode materials to realize the water splitting in electrocatalytic area. In this project, we want to explore the detailed chemical kinetic study of alkaline hydrogen evolution reaction to understand the reaction mechanism. We plan to use DFT calculation (a useful method for heterogeneous catalysis simulation) to simulate the electrocatalyst reaction process. We want to know the intermediates formed in different reaction system of the alkaline HER. We will also compare the surface energy and Gibbs free energy of H* of different electrode systems to figure out the relationship between the rate-determining step (influenced by the electrode material, electrolyte, solvent, etc.) and reaction system. It is possible to predict and design novel HER catalysts with high activity and stability if we can understand the reaction mechanism better. And the DFT calculation in different reaction systems needs long-time complex calculations, so strong computing resources are essential for us to study the reaction mechanisms in alkaline HER.