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

por Calle‐Vallejo, Federico
Publicado 2023

Interplaying coordination and ligand effects to break or make adsorption‐energy scaling relations

por Brito‐Ravicini, Alvaro, Calle‐Vallejo, Federico
Publicado 2022

A general but still unknown characteristic of active oxygen evolution electrocatalysts

por Romeo, Eleonora, Illas, Francesc, Calle-Vallejo, Federico
Publicado 2023

Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?

por Romeo, Eleonora, Illas, Francesc, Calle-Vallejo, Federico
Publicado 2023

Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models

por Urrego-Ortiz, Ricardo, Builes, Santiago, Calle-Vallejo, Federico
Publicado 2022

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

por Urrego-Ortiz, Ricardo, Builes, Santiago, Calle-Vallejo, Federico
Publicado 2022

Making the hydrogen evolution reaction in polymer electrolyte membrane electrolysers even faster

por Tymoczko, Jakub, Calle-Vallejo, Federico, Schuhmann, Wolfgang, Bandarenka, Aliaksandr S.
Publicado 2016

How covalence breaks adsorption-energy scaling relations and solvation restores them

por Calle-Vallejo, Federico, Krabbe, Alexander, García-Lastra, Juan M.
Publicado 2017

Fast identification of optimal pure platinum nanoparticle shapes and sizes for efficient oxygen electroreduction

por Rück, Marlon, Bandarenka, Aliaksandr, Calle-Vallejo, Federico, Gagliardi, Alessio
Publicado 2019

Nature of Highly Active Electrocatalytic Sites for the Hydrogen Evolution Reaction at Pt Electrodes in Acidic Media

por Pohl, Marcus D., Watzele, Sebastian, Calle-Vallejo, Federico, Bandarenka, Aliaksandr S.
Publicado 2017

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

por Romeo, Eleonora, Lezana-Muralles, María Fernanda, Illas, Francesc, Calle-Vallejo, Federico
Publicado 2023

Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt‐Based Electrocatalysts

por Granda‐Marulanda, Laura P., Builes, Santiago, Koper, Marc T. M., Calle‐Vallejo, Federico
Publicado 2019

Revealing the nature of active sites in electrocatalysis

por Garlyyev, Batyr, Fichtner, Johannes, Piqué, Oriol, Schneider, Oliver, Bandarenka, Aliaksandr S., Calle-Vallejo, Federico
Publicado 2019

Mechanistic insight into electrocatalytic glyoxal reduction on copper and its relation to CO(2) reduction

por Reichert, Andreas M., Piqué, Oriol, Parada, Walter A., Katsounaros, Ioannis, Calle-Vallejo, Federico
Publicado 2022

Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction

por Calle-Vallejo, Federico, Pohl, Marcus D., Reinisch, David, Loffreda, David, Sautet, Philippe, Bandarenka, Aliaksandr S.
Publicado 2017

Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes

por Pérez-Gallent, Elena, Marcandalli, Giulia, Figueiredo, Marta Costa, Calle-Vallejo, Federico, Koper, Marc T. M.
Publicado 2017

Trends in C–O and N–O bond scission on rutile oxides described using oxygen vacancy formation energies

por Su, Hai-Yan, Ma, Xiufang, Sun, Keju, Sun, Chenghua, Xu, Yongjun, Calle-Vallejo, Federico
Publicado 2020

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

por Urrego-Ortiz, Ricardo, Builes, Santiago, Illas, Francesc, Bromley, Stefan T., Figueiredo, Marta Costa, Calle-Vallejo, Federico
Publicado 2023

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

por Arulmozhi, Nakkiran, Hanselman, Selwyn, Tudor, Viorica, Chen, Xiaoting, van Velden, David, Schneider, Grégory F., Calle-Vallejo, Federico, Koper, Marc T. M.
Publicado 2023

Finding Key Factors for Efficient Water and Methanol Activation at Metals, Oxides, MXenes, and Metal/Oxide Interfaces

por Su, Hai-Yan, Sun, Keju, Gu, Xiang-Kui, Wang, Sha-Sha, Zhu, Jing, Li, Wei-Xue, Sun, Chenghua, Calle-Vallejo, Federico
Publicado 2022