Search Results - "Sayós, Ramon"

Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts by Pajares, Arturo, Prats, Hèctor, Romero, Alexandre, Viñes, Francesc, de la Piscina, Pilar Ramírez, Sayós, Ramon, Homs, Narcís, Illas, Francesc

“…[Display omitted] •VC catalysts are proposed for efficient long-term CO2 conversion to CO through RWGS.•VC sample with more C vacancies features higher…”
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On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies by Prats, Hector, Pajares, Arturo, Viñes, Francesc, Ramírez de la Piscina, Pilar, Sayós, Ramon, Homs, Narcís, Illas, Francesc

“…The search for cheap and active materials for the capture and activation of CO2 has led to many efforts aimed at developing new catalysts. In this context,…”
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Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes by Alonso, Gerard, Bahamon, Daniel, Keshavarz, Fatemeh, Giménez, Xavier, Gamallo, Pablo, Sayós, Ramón

“…A simplified model is applied for the prediction of gas/solid adsorption isotherms of pure gases (i.e., CO2, N2, SO2) on the metal–organic framework Mg-MOF-74…”
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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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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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CO2 Hydrogenation on Ru Single-Atom Catalyst Encapsulated in Silicalite: a DFT and Microkinetic Modeling Study by Cánovas, Manuel A., Gracia, Alejandro, Sayós, Ramón, Gamallo, Pablo

“…The critical levels of CO2 emissions reached in the past decade have encouraged researchers into finding techniques to reduce the amount of anthropogenic CO2…”
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Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational study by Prats, Hector, Alonso, Gerard, Sayós, Ramón, Gamallo, Pablo

“…Single-atom catalysts (SACs) have emerged as a novel class of catalysts that show unique catalytic properties thanks to their easy tuneability. In this…”
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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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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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General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis by Prats, Hèctor, Illas, Francesc, Sayós, Ramón

“…In the present article, we survey two common approaches widely used to study the kinetics of heterogeneous catalytic reactions. These are kinetic Monte Carlo…”
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Kinetic Monte Carlo Simulations Unveil Synergic Effects at Work on Bifunctional Catalysts by Prats, Hèctor, Posada-Pérez, Sergio, Rodriguez, José A, Sayós, Ramón, Illas, Francesc

“…The interaction between metal particles and the support in heterogeneous catalysis has been the subject of a large number of studies. While strong…”
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Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations by Alonso, Gerard, Gamallo, Pablo, Mejía, Andrés, Sayós, Ramón

“…In the recent years, many efforts have been carried out trying to comprehend how surfactants and salts interact among each other at the oil/brine interface to…”
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Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations by Prats, Hèctor, Álvarez, Leny, Illas, Francesc, Sayós, Ramón

“…[Display omitted] •A first principles kinetic Monte Carlo study of the water gas shift reaction on Cu(111).•The associative mechanism (carboxyl intermediate)…”
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Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity by Prats, Hèctor, Gamallo, Pablo, Illas, Francesc, Sayós, Ramón

“…[Display omitted] •A first-principles kinetic Monte Carlo study of the water gas shift reaction on Cu(321).•The associative COOH mechanism is more important…”
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Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations by Alonso, Gerard, Gamallo, Pablo, Rincón, Cristina, Sayós, Ramón

“…The correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whose main difficulty relies…”
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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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Quasiclassical Trajectory Dynamics Study of Atomic Oxygen Collisions on an O-Preadsorbed Graphite (0001) Surface with a New Analytical Potential Energy Surface by Morón, Víctor, Martin-Gondre, Ludovic, Gamallo, Pablo, Sayós, Ramón

“…A new flexible periodic LEPS potential energy surface (FPLEPS) based on density functional theory data is constructed for the interaction of atomic oxygen with…”
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Dynamics of the Oxygen Molecules Scattered from the Graphite (0001) Surface and Comparison with Experimental Data by Morón, Víctor, Martin-Gondre, Ludovic, Gamallo, Pablo, Sayós, Ramón

“…A quasiclassical trajectory dynamics study of molecular oxygen colliding over a free of defects and clean graphite (0001) surface has been performed with a…”
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Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion by Alonso, Gerard, López, Estefanía, Huarte-Larrañaga, Fermín, Sayós, Ramón, Prats, Hector, Gamallo, Pablo

“…[Display omitted] •Sc,Y,La,Ru,Rh,Ni,Pd,Pt@S-1 catalysts are great candidates for CO2 conversion.•Redox mechanism is preferred by groups 3–9 TM s.•Associative…”
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DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface by Morón, Víctor, Gamallo, Pablo, Sayós, Ramón

“…Spin-polarized density functional calculations were used to investigate the interaction of atomic and molecular oxygen on the basal graphite surface at several…”
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