Search Results - "Lozano‐Reis, Pablo"

Understanding the Reverse Water Gas Shift Reaction over Mo2C MXene Catalyst: A Holistic Computational Analysis by Dolz, Daniel, De Armas, Raúl, Lozano‐Reis, Pablo, Morales‐García, Ángel, Viñes, Francesc, Sayós, Ramón, Illas, Francesc

“…Pristine Mo2C MXene has been proposed as an heterogeneous catalysis of the reverse water gas shift (RWGS) reaction. The present computational study aims at…”
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Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets by Lozano-Reis, Pablo, Prats, Hèctor, Gamallo, Pablo, Illas, Francesc, Sayós, Ramón

“…The molecular mechanism of CO2 hydrogenation on a Ni(111) surface has been thoroughly investigated by means of periodic density functional theory calculations,…”
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Comprehensive Density Functional and Kinetic Monte Carlo Study of CO 2 Hydrogenation on a Well-Defined Ni/CeO 2 Model Catalyst: Role of Eley-Rideal Reactions by Lozano-Reis, Pablo, Gamallo, Pablo, Sayós, Ramón, Illas, Francesc

“…A detailed multiscale study of the mechanism of CO hydrogenation on a well-defined Ni/CeO model catalyst is reported that couples periodic density functional…”
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Limitations of free energy diagrams to predict the catalytic activity: The reverse water gas shift reaction catalyzed by Ni/TiC by Lozano-Reis, Pablo, Prats, Hector, Sayós, Ramón, Illas, Francesc

“…[Display omitted] •The role of surface coverage is crucial to correctly predict the catalytic activity.•Predictions based on the PED can be misleading for…”
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Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley–Rideal Reactions by Lozano-Reis, Pablo, Gamallo, Pablo, Sayós, Ramón, Illas, Francesc

“…A detailed multiscale study of the mechanism of CO2 hydrogenation on a well-defined Ni/CeO2 model catalyst is reported that couples periodic density functional…”
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Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO 2 and H 2 Dissociation by Lozano-Reis, Pablo, Prats, Hector, Sayós, Ramón, Rodriguez, José A., Illas, Francesc

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Understanding the Reverse Water Gas Shift Reaction over Mo 2 C MXene Catalyst: A Holistic Computational Analysis by Dolz, Daniel, De Armas, Raúl, Lozano‐Reis, Pablo, Morales‐García, Ángel, Viñes, Francesc, Sayós, Ramón, Illas, Francesc

“…Pristine Mo 2 C MXene has been proposed as an heterogeneous catalysis of the reverse water gas shift (RWGS) reaction. The present computational study aims at…”
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Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO2 and H2 Dissociation by Lozano-Reis, Pablo, Prats, Hector, Sayós, Ramón, Rodriguez, José A, Illas, Francesc

“…Small Ni particles supported on TiC(001) were shown to display a very high activity for the catalytic hydrogenation of CO2 but the underlying chemistry is, to…”
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Multiscale Study of the Mechanism of Catalytic CO 2 Hydrogenation: Role of the Ni(111) Facets by Lozano-Reis, Pablo, Prats, Hèctor, Gamallo, Pablo, Illas, Francesc, Sayós, Ramón

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