Dr. Federico Calle-Vallejo

Staff Ikerbasque Associate

federico [dot] calle [at] ehu [dot] es

Research Information

Research Overview

My group focuses on Computational Electrocatalysis. We use Density Functional Theory (DFT), atomistic thermodynamics, and our own methods and descriptors based on electron-counting rules, reaction energies and coordination numbers to make predictive, structure-sensitive and composition-sensitive models of electrocatalytic reactions. My group is interested in the use of transition metals, their alloys, oxides, MN4 single-atom catalysts and molecular catalysts for reactions of importance in the C, N, O, H, and H2O cycles.

Related Research Areas

Latest publications

Oxygen Reduction and Evolution at Single-Metal Active Sites: Comparison between Molecular and Solid Electrocatalysts
F. Calle-Vallejo, J. I. Martínez, J. M. García-Lastra, E. Abad, M. T. M. Koper
Surface Science 607, 47 (2013)
Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces
F. Calle-Vallejo, J.I. Martínez, J.M. García-Lastra, J. Rossmeisl, M.T.M. Koper
Physical Review Letters 108, 116103 (2012)