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Francesc Illas

University of Barcelona

Gran Via de les Corts Catalanes, 585

Barcelona, 08007

Spain

  • University of Barcelona

SCHOLARLY PAPERS

3

DOWNLOADS

190

TOTAL CITATIONS

0

Scholarly Papers (3)

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1.

Mxene Termination and Stacking Bias on the Reverse Water Gas Shift Reaction Catalysis

Number of pages: 60 Posted: 08 Oct 2024
Ángel Morales-García, José D. Gouveia, Anna Vidal López, Aleix Comas-Vives, Francesc Viñes, José R. B. Gomes and Francesc Illas
University of Barcelona, Universidade de Aveiro, Autonomous University of Barcelona, Vienna University of Technology, University of Barcelona, Universidade de Aveiro and University of Barcelona
Downloads 66 (916,100)

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Molybdenum carbide MXenes, stacking, surface termination, reverse water gas shift, microkinetic modeling

2.

Computationally Screening Non-Precious Single Atom Catalysts for Oxygen Reduction in Alkaline Media

Number of pages: 25 Posted: 17 Oct 2023
Tahereh Jangjooye Shaldehi, Ling Meng, Soosan Rowshanzamir, Mohammad Javad Parnian, Kai Exner, Francesc Viñes and Francesc Illas
Iran University of Science and Technology, University of Barcelona, Iran University of Science and Technology, University of Calgary, University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry, University of Barcelona and University of Barcelona
Downloads 63 (933,592)

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Oxygen reduction reaction, ORR, alkaline media, single atom catalyst, DFT

3.

When Coverage is Key: The Lowest (Free) Energy Reaction Pathway Does Not Always Properly Predict the Evolution of Heterogeneously Catalyzed Reactions

Number of pages: 20 Posted: 26 Mar 2023
Pablo Lozano-Reis, Hector Prats, Ramón Sayós and Francesc Illas
University of Barcelona, University College London, University of Barcelona and University of Barcelona
Downloads 61 (951,658)

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surface coverage, kinetic Monte Carlo, density functional theory, kinetic modeling, mechanistic analysis, rational design