Hydrogen adsorption on fcc metal surfaces towards the rational design of electrode materials.

The successful large-scale implementation of hydrogen as an energy vector requires high performance electrodes and catalysts made of abundant materials. Rational materials design strategies are the most efficient means of reaching this goal. Here we present a study on the adsorption of H-atoms onto fcc transition metal surfaces and propose descriptors for the rational design of electrodes and catalysts by means of correlations between fundamental properties of the materials and among other properties, their experimentally measured performance as hydrogen evolution electrodes (HEE). A large set of quantum mechanical modelling data at the DFT level was produced, covering the adsorption of H-atoms onto the most stable surfaces (100), (110) and (111) of: Ag, Au, Co, Cu, Ir, Ni, Pd, Pt and Rh. For each material and surface, a coverage dependent set of minimum energy structures was produced and chemical potentials for adsorption of H-atoms were obtained. Averaging procedures are here proposed to approach modelling to the experiments. Several correlations between the computed data and experimentally measured quantities are done to validate our methodology: surface plane dependent adsorption energies, chemical potentials and experimentally determined surface energies and work functions. We search for descriptors of catalytic activity by testing correlations between the DFT data obtained from our averaging procedures and experimental data on HEE performance. Our methodology allows us to obtain linear correlations between the adsorption energy of H-atoms and the exchange current density (i