Federico Calle-Vallejo

Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Department of Polymers and Advanced Materials: Physics, Chemistry and Technology, University of the Basque Country UPV/EHU, Av. Tolosa 72, 20018 San Sebastián, Spain.
IKERBASQUE, Basque Foundation for Science, Plaza de Euskadi 5, 48009.

Tentative title 
Federico Calle-Vallejo studied Chemical Engineering in Colombia. He did his PhD in Denmark supervised by Jan Rossmeisl and Jens K. Nørskov (2007–2011). He had postdoctoral stays in The Netherlands in the group of Marc Koper, and France in the group of Philippe Sautet (2011–2015). He was also a Principal Investigator at Leiden University with a VENI grant (2015-2017). After being ranked 1st in Spain in the Ramón y Cajal call in Chemistry, Federico joined the University of Barcelona and started his own group (2017–2022). Since 2022, Federico is an Ikerbasque Research Associate and a Visiting Professor at the University of the Basque Country. His group uses density functional theory, atomistic thermodynamics, and their own methods and descriptors to make predictive models of electrocatalytic reactions of importance in fuel cells and electrolyzers.

Simultaneously, platinum is one of the scarcest and most promising electrocatalysts for several reactions of industrial and technological interest, which calls for the design of optimal Pt electrocatalysts. To do so, the most active sites for each reaction ought to be unambiguously determined and exploited. A computational tool for that purpose are “generalized coordination numbers” (GCNs).

Results and discussion:
In my talk, I will first show that GCNs are able to describe adsorption-energy trends for unstrained Pt sites on extended surfaces and nanoparticles of different shapes and sizes with higher accuracy than conventional descriptors.[1, 2]

Subsequently, I will illustrate the use of “coordination-activity plots” based on GCNs to outline the geometric configuration of optimal Pt sites for three important reactions: oxygen reduction,[3, 4] CO oxidation,[5] and hydrogen evolution.[6] Besides, GCNs can be used to elaborate selectivity maps that help rationalize the intriguing selectivity of acetone electroreduction depending on the structure of Pt electrodes.[7]

Finally, I will show that GCNs and the plots based upon them can be extended to strained Pt electrodes,[8] Pt alloys[9] and other transition metal catalysts.[3, 10, 11]

I thank the organizers of Europacat 2023 for the invitation to deliver this talk, and the European federation of catalysis societies for the 2023 EFCATS Young Researcher Award.

[1] Calle-Vallejo, F.; Martínez, J.I.; García-Lastra, J.M.; Sautet, P.; Loffreda, D. Angew. Chem. Int. Ed. 2014, 53, 8316-8319.
[2] Calle-Vallejo, F. Adv. Sci. 2023, 2207644.
[3] Calle-Vallejo, F.; Tymoczko, J.; Colic, V.; Vu, Q.H.; Pohl, M.D.; Morgenstern, K.; Loffreda, D.; Sautet, P.; Schuhmann, W.; Bandarenka, A.S. Science 2015, 350, 185-189.
[4] Calle-Vallejo, F.; Pohl, M.D.; Reinisch, D.; Loffreda, D.; Sautet, P.; Bandarenka, A.S. Chem. Sci. 2017, 8, 2283-2289.
[5] Calle-Vallejo, F.; Pohl, M.D.; Bandarenka, A.S. ACS Catal. 2017, 7, 4355-4359.
[6] Pohl, M.D.; Watzele, S.; Calle-Vallejo, F.; Bandarenka, A.S. ACS Omega 2017, 2, 8141-8147.
[7] Bondue, C.J.; Calle-Vallejo, F.; Figueiredo, M.C.; Koper, M.T.M. Nat. Catal. 2019, 2, 243-250.
[8] Calle-Vallejo, F.; Bandarenka, A.S. ChemSusChem 2018, 11, 1824-1828.
[9] Kluge, R. M. et al. Energy Environ. Sci. 2022, 15, 5181-5191.
[10] Piqué, O.; Low, Q.H.; Handoko, A.D.; Yeo, B.S.; Calle-Vallejo, F. Angew. Chem. Int. Ed. 2021, 60, 10784-10790.
[11] Reichert, A.M.; Piqué, O.; Parada, W.A.; Katsounaros, I.; Calle-Vallejo, F. Chem. Sci. 2022, 13, 11205-11214.