Interpreting Catalysis by Simulations

Catalysis is at the core of every chemical transformation and can provide us with sustainable routes to the most required materials and products. Theoretical simulations hold the key for the understanding of such processes as due to their complexity, particularly in heterogeneous environments. In the present talk I will revise the newest topics in the area starting from the ultimate atom economy provided by Single Atom Catalysis^1,2 to the relevance of complex electronic structure materials with high interest.^3,4

[1] G. Vilè, et al. Angewandte Chem. Int. Ed. 54, 11265 (2015)

[2] Z. Chen, et al. Nature Nano. 13, 702 (2018)

[3] M. Capdevila-Cortada, N. Lopez, Nature Mat. 16, 328 (2017)

[4] N. Daelman, M. Capdevila-Cortada, N. Lopez, submitted