Search Results - "Cheula, Raffaele"

Nature and identity of the active site via structure-dependent microkinetic modeling: An application to WGS and reverse WGS reactions on Rh by Cheula, Raffaele, Maestri, Matteo

“…[Display omitted] •The nature and the identity of the active sites are unraveled for WGS and reverse WGS on Rh.•Microkinetic modeling is coupled with ab initio…”
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Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions by Cheula, Raffaele, Maestri, Matteo, Mpourmpakis, Giannis

“…Although nanoparticle catalysts obtain different sizes and shapes under reaction conditions, computational modeling in heterogeneous catalysis is usually based…”
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Unraveling the Effect of Dopants in Zirconia-Based Catalysts for CO2 Hydrogenation to Methanol by Cheula, Raffaele, Tran, Thien An Michael Quoc, Andersen, Mie

“…The doping of zirconia to enhance its activity and selectivity for the hydrogenation of CO2 to methanol has been studied intensively in experiments, but a…”
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Unraveling the Effect of Dopants in Zirconia-Based Catalysts for CO 2 Hydrogenation to Methanol by Cheula, Raffaele, Tran, Thien An Michael Quoc, Andersen, Mie

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Role of Cu Oxide and Cu Adatoms in the Reactivity of CO2 on Cu(110) by Jensen, Sigmund, Cheula, Raffaele, Hedevang, Martin, Andersen, Mie, Lauritsen, Jeppe V.

“…We investigate the interaction of CO2 with metallic and oxidized Cu(110) surfaces using a combination of near‐ambient pressure scanning tunneling microscopy…”
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Role of Cu Oxide and Cu Adatoms in the Reactivity of CO 2 on Cu(110) by Jensen, Sigmund, Cheula, Raffaele, Hedevang, Martin, Andersen, Mie, Lauritsen, Jeppe V

“…We investigate the interaction of CO with metallic and oxidized Cu(110) surfaces using a combination of near-ambient pressure scanning tunneling microscopy…”
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Inside Cover: Local Ordering of Molten Salts at NiO Crystal Interfaces Promotes High‐Index Faceting (Angew. Chem. Int. Ed. 48/2021) by Cheula, Raffaele, Susman, Mariano D., West, David H., Chinta, Sivadinarayana, Rimer, Jeffrey D., Maestri, Matteo

“…High‐index NiO faceting during molten salt synthesis is investigated with density functional theory by Jeffrey D. Rimer, Matteo Maestri, and co‐workers in…”
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Local Ordering of Molten Salts at NiO Crystal Interfaces Promotes High‐Index Faceting by Cheula, Raffaele, Susman, Mariano D., West, David H., Chinta, Sivadinarayana, Rimer, Jeffrey D., Maestri, Matteo

“…Given the strong influence of surface structure on the reactivity of heterogeneous catalysts, understanding the mechanisms that control crystal morphology is…”
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Quo vadis multiscale modeling in reaction engineering? – A perspective by Wehinger, Gregor D., Ambrosetti, Matteo, Cheula, Raffaele, Ding, Zhao-Bin, Isoz, Martin, Kreitz, Bjarne, Kuhlmann, Kevin, Kutscherauer, Martin, Niyogi, Kaustav, Poissonnier, Jeroen, Réocreux, Romain, Rudolf, Dominik, Wagner, Janika, Zimmermann, Ronny, Bracconi, Mauro, Freund, Hannsjörg, Krewer, Ulrike, Maestri, Matteo

“…This work reports the results of a perspective workshop held in summer 2021 discussing the current status and future needs for multiscale modeling in reaction…”
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Role of Cu Oxide and Cu Adatoms in the Reactivity of CO 2 on Cu(110) by Jensen, Sigmund, Cheula, Raffaele, Hedevang, Martin, Andersen, Mie, Lauritsen, Jeppe V.

“…Abstract We investigate the interaction of CO 2 with metallic and oxidized Cu(110) surfaces using a combination of near‐ambient pressure scanning tunneling…”
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Role of Cu Oxide and Cu Adatoms in the Reactivity of CO2 on Cu(110) by Jensen, Sigmund, Cheula, Raffaele, Hedevang, Martin, Andersen, Mie, Lauritsen, Jeppe V.

“…We investigate the interaction of CO2 with metallic and oxidized Cu(110) surfaces using a combination of near‐ambient pressure scanning tunneling microscopy…”
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Innentitelbild: Local Ordering of Molten Salts at NiO Crystal Interfaces Promotes High‐Index Faceting (Angew. Chem. 48/2021) by Cheula, Raffaele, Susman, Mariano D., West, David H., Chinta, Sivadinarayana, Rimer, Jeffrey D., Maestri, Matteo

“…Die Bildung hochindizierter NiO‐Facetten in Salzschmelzen wird von Jeffrey D. Rimer, Matteo Maestri und Mitarbeitern in der Zuschrift auf S. 25595 mittels…”
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Local Ordering of Molten Salts at NiO Crystal Interfaces Promotes High‐Index Faceting by Cheula, Raffaele, Susman, Mariano D., West, David H., Chinta, Sivadinarayana, Rimer, Jeffrey D., Maestri, Matteo

“…Given the strong influence of surface structure on the reactivity of heterogeneous catalysts, understanding the mechanisms that control crystal morphology is…”
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Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis by Wander, Brook, Musielewicz, Joseph, Cheula, Raffaele, Kitchin, John R

“…Access to the potential energy Hessian enables determination of the Gibbs free energy, and certain approaches to transition state search and optimization…”
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