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Interpreting Catalysis by Simulations

Prof. Nuria López
Institute of Chemical Research of Catalonia, ICIQ
Thursday, 10 January 2019 12:00

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 Catalysis1,2 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