Autor según el artículo: Geiger, Julian; Sabadell-Rendon, Albert; Daelman, Nathan; Lopez, Nuria;
Departamento: Química Física i Inorgànica
Autor/es de la URV: Geiger, Julian / Lopez Alonso, Nuria / Sabadell Rendón, Albert
Palabras clave: Oxide Oxidation Computational chemistry Co Catalysis
Resumen: Ceria-based single-atom catalysts present complex electronic structures due to the dynamic electron transfer between the metal atoms and the semiconductor oxide support. Understanding these materials implies retrieving all states in these electronic ensembles, which can be limiting if done via density functional theory. Here, we propose a data-driven approach to obtain a parsimonious model identifying the appearance of dynamic charge transfer for the single atoms (SAs). We first constructed a database of (701) electronic configurations for the group 9-11 metals on CeO2(100). Feature Selection based on predictive Elastic Net and Random Forest models highlights eight fundamental variables: atomic number, ionization potential, size, and metal coordination, metal-oxygen bond strengths, surface strain, and Coulomb interactions. With these variables a Bayesian algorithm yields an expression for the adsorption energies of SAs in ground and low-lying excited states. Our work paves the way towards understanding electronic structure complexity in metal/oxide interfaces.
Áreas temáticas: Modeling and simulation Mechanics of materials Materials science, multidisciplinary Materials science (miscellaneous) Materials science (all) General materials science Computer science applications Chemistry, physical
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: nuria.lopez@urv.cat julian.geiger@estudiants.urv.cat albert.sabadell@estudiants.urv.cat
Identificador del autor: 0000-0003-0023-1960
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://www.nature.com/articles/s41524-022-00852-1
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Npj Computational Materials. 8 (1):
Referencia de l'ítem segons les normes APA: Geiger, Julian; Sabadell-Rendon, Albert; Daelman, Nathan; Lopez, Nuria; (2022). Data-driven models for ground and excited states for Single Atoms on Ceria. Npj Computational Materials, 8(1), -. DOI: 10.1038/s41524-022-00852-1
DOI del artículo: 10.1038/s41524-022-00852-1
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2022
Tipo de publicación: Journal Publications
Repositori URV