Session 2.1.2

Computational design of materials for energy storage and electrocatalysis


Energy storage, battery materials, electrocatalysis, thermodynamics and kinetics descriptors



  • KN: Philippe SAUTET (ENS, Lyon, FR ; CBE-UCLA, USA)

  • IL1: Berend SMIT (EPFL, Lausanne, CH)

  • IL2: Rochus SCHMID (University of Bochum, DE)


New theoretical and experimental methods towards accelerated computational screening, reaction network modeling and targeted materials synthesis currently play an unprecedented role in materials science and heterogeneous catalysis with the discovery of new and more efficient solids for storage or catalysis. The detailed understanding of atomic scale scaffolds and chemical processes when combined with the elucidation of key descriptors may dictate the discovery process while allowing anticipating essential thermodynamics and kinetic features. This session will aim at highlighting how computational design has majorly stepped in the area of catalysis (including electrocatalysis and photocatalysis) and energy storage, ranging from metal transition surfaces to porous solids, along a large range of adsorptionstorage processes or catalytic reactions of interest to energy (CO2 /CH4 storage, CO2RR, HER, OER etc. . . )