Francesc Illas - Dissemin

All papers authored by Francesc Illas

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2024 Hector Prats

, Arturo Pajares

, Francesc Viñes

, Pilar Ramírez de la Piscina

, Ramon Sayós

, Narcís Homs

, Francesc Illas

On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies

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Pablo Lozano-Reis

, Pablo Gamallo

, Ramón Sayós

, Francesc Illas

Comprehensive Density Functional and Kinetic Monte Carlo Study of CO₂ Hydrogenation on a Well-Defined Ni/CeO₂ Model Catalyst: Role of Eley–Rideal Reactions

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2023 B. Moses Abraham

, Oriol Piqué

, Mohd Aamir Khan, Francesc Viñes

, Francesc Illas

, Jayant K. Singh

Machine Learning-Driven Discovery of Key Descriptors for CO₂Activation over Two-Dimensional Transition Metal Carbides and Nitrides

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This paper is made freely available by the publisher.

2022 Oriol Piqué

, Iskra Z. Koleva, Albert Bruix

, Francesc Viñes

, Hristiyan A. Aleksandrov

, Georgi N. Vayssilov

, Francesc Illas

Charting the Atomic C Interaction with Transition Metal Surfaces

Download from pubs.acs.org

Aliaksei Mazheika

, Yang-Gang Wang, Rosendo Valero

, Francesc Viñes

, Francesc Illas

, Luca M. Ghiringhelli, Sergey V. Levchenko

, Matthias Scheffler

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

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2021 Valentin Diez-Cabanes

, Ángel Morales-García

, Francesc Illas

, Mariachiara Pastore

Tuning the Interfacial Energetics in WO₃/WO₃ and WO₃/TiO₂ Heterojunctions by Nanostructure Morphological Engineering

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Pablo Lozano-Reis, Hector Prats

, Ramón Sayós

, José A. Rodriguez

, Francesc Illas

Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO₂ and H₂ Dissociation

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Biel Martínez

, Francesc Viñes

, Peter H. McBreen

, Francesc Illas

Mo single atoms in the Cu(111) surface as improved catalytic active centers for deoxygenation reactions

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2020 Biel Martínez

, Francesc Viñes

, Peter H. McBreen, Francesc Illas

Insights on Alkylidene Formation on Mo2C: A Potential Overlap Between Direct Deoxygenation and Olefin Metathesis

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Oriol Piqué

, Francesc Viñes

, Francesc Illas

, Federico Calle-Vallejo

Elucidating the structure of ethanol-producing active sites at oxide-derived Cu electrocatalysts

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Pablo Lozano-Reis, Hèctor Prats, Pablo Gamallo

, Francesc Illas

, Ramón Sayós

Multiscale Study of the Mechanism of Catalytic CO₂ Hydrogenation: Role of the Ni(111) Facets

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Arturo Pajares, Hèctor Prats, Alexandre Romero, Francesc Viñes

, Pilar Ramírez de la Piscina, Ramon Sayós

, Narcís Homs

, Francesc Illas

Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts

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Biel Martínez

, Oriol Piqué, Hèctor Prats, Francesc Viñes, Francesc Illas

Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis

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M. R. Ajayakumar

, César Moreno

, Isaac Alcón

, Francesc Illas

, Concepció Rovira

, Jaume Veciana

, Stefan T. Bromley

, Aitor Mugarza

, Marta Mas-Torrent

Neutral Organic Radical Formation by Chemisorption on Metal Surfaces

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Oriol Piqué

, Francesc Illas

, Federico Calle-Vallejo

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

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Pablo Lozano-Reis, Ramón Sayós

, José A. Rodriguez

, Francesc Illas

Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface

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2019 Hèctor Prats, Sergio Posada-Pérez

, José A. Rodriguez

, Ramón Sayós

, Francesc Illas

Kinetic Monte Carlo Simulations Unveil Synergic Effects at Work on Bifunctional Catalysts

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Antoni Macià Escatllar

, Ángel Morales-García

, Francesc Illas

, Stefan T. Bromley

Efficient preparation of TiO2 nanoparticle models using interatomic potentials

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Marc Figueras, Ignacio J. Villar-Garcia

, Francesc Viñes

, Carmen Sousa

, Victor A. de la Peña O’Shea

, Francesc Illas

Correcting Flaws in the Assignment of Nitrogen Chemical Environments in N-Doped Graphene

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All papers authored by Francesc Illas