First-principles simulations of photocatalytic systems for hydrogen production*

Hydrogen offers a green alternative to fossil fuels, as it can be used in combination with fuel cells to propel an electric vehicle. In order to assist the design of photocatalytic systems for hydrogen production, we perform first-principles calculations of the electronic structure of several catalysts and attempt to predict their efficiency for hydrogen evolution reactions. One class of catalysts are coordination complexes composed of a metallic atom surrounded by organic ligands. In the present work, we focus on Co(bpy)2 and Co(bpym)2 where (bpy) is a bipyridine ligand and (bpym) is a bipyridine mimic. We rely on density functional theory (DFT) to compute the structural parameters of the molecules, their formation energy, and electronic energy levels. We aim to calculate the energy levels of the neutral, charged, and hydrogenated states of the molecules and compare it to cyclic voltammetry measurements.