Federico Calle-Vallejo

Ikerbasque Research Associate, UPV/EHU

Ikerbasque research associate at the Department of Polymers and Advanced Materials, Faculty of Chemistry of the UPV/EHU.

Research line:

Computational electrocatalysis.

Veni Research fellow (2015-2017, The Netherlands), Ramón y Cajal Research fellow (2017-2022, Spain), PCCP Emerging Investigator Lectureship (2019).

Previous experience at University of Barcelona (Spain), Leiden University (The Netherlands), and École Normale Supérieure de Lyon (France).

PhD in Physics (2011) from the Technical University of Denmark.

Publications

2024

Article / Adsorbate coverage effects on the electroreduction of CO to acetate

Applied Catalysis B: Environmental

You, F.; Urrego-Ortiz, R.; Pan, S.S.W.; Calle-Vallejo, F.; Yeo, B.S.

Article / Cation Effects on the Adsorbed Intermediates of CO2 Electroreduction Are Systematic and Predictable

ACS Catalysis

Sargeant, E.; Rodriguez, P.; Calle-Vallejo, F.

Article / Dy2NiRuO6 perovskite with high activity and durability for the oxygen evolution reaction in acidic electrolyte

Journal of Materials Chemistry A

Rodriguez-Garcia, I.; Gomez de la Fuente, J.L.; Galyamin, D.; Tolosana-Moranchel, A.; Kayser, P.; Salam, M.A.; Alonso, J.A.; Calle-Vallejo, F.; Rojas, S.; Retuerto, M.

Article / Rationally designed Ru catalysts supported on TiN for highly efficient and stable hydrogen evolution in alkaline conditions

Nature Communications

Zhao, J.; Urrego-Ortiz, R.; Liao, N.; Calle-Vallejo, F.; Luo, J.

Article / Error Awareness in the Volcano Plots of Oxygen Electroreduction to Hydrogen Peroxide

ChemSusChem

Urrego-Ortiz, R.; Almeida, M.O.; Calle-Vallejo, F.

Article / Low CO2 mass transfer promotes methanol and formaldehyde electrosynthesis on cobalt phthalocyanine

Journal of Materials Chemistry A

Zhang, J.; Pham, T.H.M.; Xi, S.; Zhong, L.; Liem, D.; You, F.; Rowley, B.; Ganganahalli, R.; Calle-Vallejo, F.; Yeo, B.S.

Article / Selective electroreduction of acetylene to 1,3-butadiene on iodide-induced Cu<sup>δ+</sup>–Cu<sup>0</sup> sites

Nature Catalysis

Teh, W.J.; Romeo, E.; Xi, S.; Rowley, B.; Illas, F.; Calle-Vallejo, F.; Yeo, B.S.

Review / What we talk about when we talk about breaking scaling relations

Applied Physics Reviews

Calle-Vallejo, F.

Review / Gas-phase errors in computational electrocatalysis: a review

EES Catalysis

Urrego-Ortiz, R.; Builes, S.; Illas, F.; Calle-Vallejo, F.

2023

Article / Minimum conditions for accurate modeling of urea production via co-electrolysis

Communications Chemistry

Urrego-Ortiz, R.; Builes, S.; Illas, F.; Bromley, S.T.; Figueiredo, M.C.; Calle-Vallejo, F.

Article / Active and durable R2MnRuO7 pyrochlores with low Ru content for acidic oxygen evolution

Nature Communications

Galyamin, D.; Torrero, J.; Rodríguez, I.; Kolb, M.J.; Ferrer, P.; Pascual, L.; Salam, M.A.; Gianolio, D.; Celorrio, V.; Mokhtar, M.; Garcia Sanchez, D.; Gago, A.S.; Friedrich, K.A.; Peña, M.A.; Alonso, J.A.; Calle-Vallejo, F.; Retuerto, M.; Rojas, S.

Article / Anodic and Cathodic Platinum Dissolution Processes Involve Different Oxide Species

Angewandte Chemie - International Edition

Fuchs, T.; Briega-Martos, V.; Drnec, J.; Stubb, N.; Martens, I.; Calle-Vallejo, F.; Harrington, D.A.; Cherevko, S.; Magnussen, O.M.

Article / Influence of Copper Sites with Different Coordination on the Adsorption and Electroreduction of CO2 and CO

ACS Catalysis

You, F.; Xi, S.; Ho, J.J.Y.; Calle-Vallejo, F.; Yeo, B.S.

Article / A structure-sensitive descriptor for the design of active sites on MoS2 catalysts

Catalysis Science and Technology

Su, H.Y.; Calle-Vallejo, F.; Sun, K.

Article / Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?

Journal of Physical Chemistry C

Romeo, E.; Illas, F.; Calle-Vallejo, F.

Article / Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices

ACS Applied Materials and Interfaces

Romeo, E.; Lezana-Muralles, M.F.; Illas, F.; Calle-Vallejo, F.

Article / A general but still unknown characteristic of active oxygen evolution electrocatalysts

Chemical Science

Romeo, E.; Illas, F.; Calle-Vallejo, F.

Article / Energetics and Kinetics of Hydrogen Electrosorption on a Graphene-Covered Pt(111) Electrode

JACS Au

Arulmozhi, N.; Hanselman, S.; Tudor, V.; Chen, X.; van Velden, D.; Schneider, G.F.; Calle-Vallejo, F.; Koper, M.T.M.

Article / Enhanced Charge Transfer Kinetics for the Electroreduction of Carbon Dioxide on Silver Electrodes Functionalized with Cationic Surfactants

Advanced Functional Materials

Teh, W.J.; Kolb, M.J.; Calle-Vallejo, F.; Yeo, B.S.

Article / Computational description of surface hydride phases on Pt(111) electrodes

Journal of Chemical Physics

Hanselman, S.; Calle-Vallejo, F.; Koper, M.T.M.

Article / Using micro-solvation and generalized coordination numbers to estimate the solvation energies of adsorbed hydroxyl on metal nanoparticles

Physical Chemistry Chemical Physics

Hanselman, S.; Koper, M.T.M.; Calle-Vallejo, F.

Article / Activity Trends for the Selective Oxidation of 2-Propanol to Acetone on Noble Metal Electrodes in Alkaline Electrolyte

ACS Catalysis

Mangoufis-Giasin, I.; Fusek, L.; Yang, T.; Khanipour, P.; Brummel, O.; Libuda, J.; Mayrhofer, K.J.J.; Calle-Vallejo, F.; Katsounaros, I.

Review / The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis

Advanced Science

Calle-Vallejo, F.

Review / Electrochemical hydrogenation of NO and CO: Differences and similarities from a computational standpoint

Current Opinion in Electrochemistry

Calle-Vallejo, F.

2022

Article / On the shifting peak of volcano plots for oxygen reduction and evolution

Electrochimica Acta

Sargeant, E.; Illas, F.; Rodríguez, P.; Calle-Vallejo, F.

Article / A trade-off between ligand and strain effects optimizes the oxygen reduction activity of Pt alloys

Energy and Environmental Science

Kluge, R.M.; Haid, R.W.; Riss, A.; Bao, Y.; Seufert, K.; Schmidt, T.O.; Watzele, S.A.; Barth, J.V.; Allegretti, F.; Auwärter, W.; Calle-Vallejo, F.; Bandarenka, A.S.

Article / Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds

Industrial and Engineering Chemistry Research

Builes, S.; Calle-Vallejo, F.; Urrego-Ortiz, R.

Article / Mechanistic insight into electrocatalytic glyoxal reduction on copper and its relation to CO2 reduction

Chemical Science

Reichert, A.M.; Piqué, O.; Parada, W.A.; Katsounaros, I.; Calle-Vallejo, F.