Autor segons l'article: Geiger, Julian; Sabadell-Rendon, Albert; Daelman, Nathan; Lopez, Nuria;
Departament: Química Física i Inorgànica
Autor/s de la URV: Geiger, Julian / Lopez Alonso, Nuria / Sabadell Rendón, Albert
Paraules clau: Oxide Oxidation Computational chemistry Co Catalysis
Resum: 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.
Àrees temàtiques: Modeling and simulation Mechanics of materials Materials science, multidisciplinary Materials science (miscellaneous) Materials science (all) General materials science Computer science applications Chemistry, physical
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: nuria.lopez@urv.cat julian.geiger@estudiants.urv.cat albert.sabadell@estudiants.urv.cat
Identificador de l'autor: 0000-0003-0023-1960
Data d'alta del registre: 2024-09-07
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Npj Computational Materials. 8 (1):
Referència 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
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2022
Tipus de publicació: Journal Publications
Repositori URV