• Structure dependency of the atomic-scale mechanisms of platinum electro-oxidation and dissolution 

  Fuchs, Timo; Drnec, Jakub; Calle Vallejo, Federico; Stubb, Natalie; Sandbeck, Daniel J. S.; Ruge, Martin; Cherevko, Serhiy; Harrington, David A.; Magnussen, Olaf M. (Springer Nature, 2020-08-24)

  Platinum dissolution and restructuring due to surface oxidation are primary degradation mechanisms that limit the lifetime of Pt-based electrocatalysts for electrochemical energy conversion. Here, we studied well-defined ...
• A trade-off between ligand and strain effects optimizes the oxygen reduction activity of Pt alloys 

  Kluge, Regina M.; Haid, Richard W.; Riss, Alexander; Bao, Yang; Seufert, Knud; Schmidt, Thorsten O.; Watzele, Sebastian A.; Barth, Johannes V.; Allegretti, Francesco; Auwärter, Willi; Calle Vallejo, Federico; Bandarenka, Aliaksandr S. (RSC, 2022-10-20)

  To optimize the performance of catalytic materials, it is paramount to elucidate the dependence of the chemical reactivity on the atomic arrangement of the catalyst surface. Therefore, identifying the nature of the active ...
• Selectivity Map for the Late Stages of CO and CO2 Reduction to C2 Species on Cu Electrodes 

  Piqué, Oriol; Low, Qi Hang; Handoko, Albertus D.; Yeo, Boon Siang; Calle Vallejo, Federico (Wiley, 2021-02-01)

  The electrochemical CO and CO2 reduction reactions (CORR and CO2RR) using copper catalysts and renewable electricity hold promise as a carbon-neutral route to produce commodity chemicals and fuels. However, the exact ...
• Fast correction of errors in the DFT-calculated energies of gaseous nitrogen-containing species 

  Urrego-Ortiz, Ricardo; Builes, Santiago; Calle Vallejo, Federico (Wiley, 2021-03-03)

  Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from the inaccurate description of the ...

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