Design And Modeling of Oxide Catalysts by machine LEarning and atomistic Simulations

Información del proyecto

DAMOCLES

Identificador del acuerdo de subvención: 101108769

DOI

10.3030/101108769

Proyecto cerrado

Fecha de la firma de la CE 12 Abril 2023

Fecha de inicio 1 Septiembre 2023

Fecha de finalización 31 Agosto 2025

Financiado con arreglo a

• Marie Skłodowska-Curie Actions (MSCA)

Coste total

Sin datos

Aportación de la UE

€ 196 829,28

Coordinado por

AARHUS UNIVERSITET
Denmark

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

Documents, reports (1)

Communication, Dissemination & Exploitation Plan

The plan describes the planned measures to maximize the impact of the project, including the dissemination and exploitation measures that are planned, and the target group(s) addressed. Regarding communication measures and public engagement strategy, the aim is to inform and reach out to society and show the activities performed, and the use and the benefits the project will have for citizens.

Data Management Plan (1)

Data Management Plan

The Data Management Plan describes the data management life cycle for all data sets that will be collected, processed or generated by the action. It is a document describing what data will be collected, processed or generated and following what methodology and standards, whether and how this data will be shared and/or made open, and how it will be curated and preserved.

Publicaciones

Peer reviewed articles (9)

Investigating the error imbalance of large-scale machine learning potentials in catalysis

Autores: Kareem Abdelmaqsoud, Muhammed Shuaibi, Adeesh Kolluru, Raffaele Cheula, John R. Kitchin
Publicado en: Catalysis Science & Technology, 2024, ISSN 2044-4761
Editor: Royal Society of Chemistry
DOI: 10.1039/D4CY00615A

Role of Cu Oxide and Cu Adatoms in the Reactivity of CO2 on Cu(110)

Autores: Sigmund Jensen, Raffaele Cheula, Martin Hedevang, Mie Andersen, Jeppe V. Lauritsen
Publicado en: Angewandte Chemie International Edition, 2024, ISSN 1521-3773
Editor: Wiley
DOI: 10.1002/anie.202405554

Structure-Dependent Microkinetic Modeling of the CO2 Desorption with Surface Diffusion

Autores: Bjarne Kreitz; Gandhali Kogekar; Raffaele Cheula; Franklin Goldsmith
Publicado en: Journal of Catalysis, Edición 452, 2025, ISSN 1090-2694
Editor: Elsevier
DOI: 10.26434/CHEMRXIV-2025-L7135

Interpretable machine learned predictions of adsorption energies at the metal–oxide interface

Autores: Marius Juul Nielsen, Luuk H. E. Kempen, Julie de Neergaard Ravn, Raffaele Cheula, Mie Andersen
Publicado en: The Journal of Chemical Physics, Edición 163, 2025, ISSN 0021-9606
Editor: AIP Publishing
DOI: 10.48550/ARXIV.2505.21428

Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis

Autores: Brook Wander; Joseph Musielewicz; Raffaele Cheula; John R. Kitchin
Publicado en: The Journal of Physical Chemistry C, Edición 129, 2025, ISSN 1932-7455
Editor: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2410.01650

ACS Catalysis

Autores: Raffaele Cheula; Mie Andersen
Publicado en: ACS Catalysis, Edición 15, 2025, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.48550/ARXIV.2505.00574

Unraveling the Effect of Dopants in Zirconia-Based Catalysts for CO2 Hydrogenation to Methanol

Autores: Raffaele Cheula, Thien An Michael Quoc Tran, and Mie Andersen
Publicado en: ACS Catalysis, Edición 14, 2024, ISSN 2155-5435
Editor: ACS Publications
DOI: 10.48550/ARXIV.2505.00574

Transition States Energies from Machine Learning: An Application to Reverse Water–Gas Shift on Single-Atom Alloys

Autores: Raffaele Cheula, Mie Andersen
Publicado en: ACS Catalysis, Edición 15, 2025, ISSN 2155-5435
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACSCATAL.5C02818

Deciphering Size and Shape Effects on the Structure Sensitivity of the CO₂ Methanation Reaction on Nickel

Autores: Gabriele Spanò, Matteo Ferri, Raffaele Cheula, Matteo Monai, Bert M. Weckhuysen, Matteo Maestri
Publicado en: ACS Catalysis, Edición 15, 2025, ISSN 2155-5435
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACSCATAL.4C08084