Federico Calle-Vallejo

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Ikerbasque Research Associate and Visiting Professor

University of the Basque Country

Spain

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Federico Calle-Vallejo is an Ikerbasque Research Associate and Visiting Professor at the University of the Basque Country, Spain. His research areas focus on electrochemistry, particularly in the modeling and optimization of catalytic processes, including oxygen reduction and evolution reactions. Recent articles highlight his work on thermochemistry, microkinetics, and the design principles for catalysts in electrochemical applications.

Recent Grants

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MORECAT

Open Date: 2023-01-01

Close Date: 2025-12-01

Grant: Close

ERASAM

Open Date: 2023-01-01

Close Date: 2024-12-01

Grant: Close

María de Maeztu

Open Date: 2018-01-01

Close Date: 2022-01-01

Grant: Close

Ramón y Cajal

Open Date: 2017-11-01

Close Date: 2022-10-01

Grant: Close

Towards a comprehensive and predictive theory of catalysis based on simple structure-activity relations

Open Date: 2015-04-01

Close Date: 2017-10-01

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Collaborators (7)

Ioannis Katsounaros

Associate Professor

Aristotle University of Thessaloniki

GREECE

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Francesc Illas

Full Professor

University of Barcelona

SPAIN

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Paramaconi Rodriguez

University of Birmingham

UNITED KINGDOM

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Marta Costa Figueiredo

Assistant Professor at Eindhoven University of Technology

Eindhoven University of Technology

NETHERLANDS

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Wei Jie Teh

National University of Singapore

SINGAPORE

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David Harrington

Professor

University of Victoria

CANADA

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Boon Siang Yeo

Associate Professor

National University of Singapore (NUS)

SINGAPORE

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Federico Calle-Vallejo

Research Interests

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About

Recent Grants

Articles (26)

Finding Catalyst Design Principles for Oxygen Evolution using High‐Throughput Optimizations and Electrochemical Symmetry

The electrochemical symmetries of the oxygen reduction and evolution reactions are connected

Abridging the modeling of CO oxidation on single-atom catalysts: From microkinetics to descriptor-based analysis

Mainstream and Sidestream Modeling in Oxygen Evolution Electrocatalysis

Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

Causal Relationship between Electrochemical Symmetry and Thermodynamic Overpotential

A computational view on the thermochemical and electrochemical stability of ruthenium oxides

Adsorbate coverage effects on the electroreduction of CO to acetate

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

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

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

What we talk about when we talk about breaking scaling relations

Gas-phase errors in computational electrocatalysis: a review

Selective electroreduction of acetylene to 1,3-butadiene on iodide-induced Cuδ+–Cu0 sites

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

Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?

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

Anodic and Cathodic Platinum Dissolution Processes Involve Different Oxide Species

Anodic and Cathodic Platinum Dissolution Processes Involve Different Oxide Species

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

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

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

A general but still unknown characteristic of active oxygen evolution electrocatalysts

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

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

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

Collaborators (7)

Ioannis Katsounaros

Francesc Illas

Paramaconi Rodriguez

Marta Costa Figueiredo

Wei Jie Teh

David Harrington

Boon Siang Yeo

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