La titularidad de los derechos patrimoniales de esta obra pertenece a las instituciones editoras. Su uso se rige por una licencia Creative Commons BY-NC 4.0 Internacional, https://creativecommons.org/licenses/by-nc/4.0/legalcode.es, para un uso diferente consultar al responsable jurídico del repositorio por medio del correo electrónico giandelgado@unam.mx.
Ver términos de la licencia
Centro de Investigaciones Interdisciplinarias en Ciencias y Humanidades, UNAM; Instituto de Ciencias Aplicadas y Tecnología, UNAM; Centro de Nanociencias y Nanotecnología, UNAM
Revista
Repositorio
Contacto
Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx
Molina Tenrreyra, Uriel Omar, et al. (2022). Au-Ru nanoparticles in catalysis, analysis from first-principles calculations. Mundo Nano. Revista Interdisciplinaria en Nanociencias y Nanotecnología; Vol. 15 Núm. 29, 2022: La ciencia computacional en las NyN; 1e-21e. Recuperado de https://repositorio.unam.mx/contenidos/4147786
Autor(es)
Molina Tenrreyra, Uriel Omar; Mojica Molina, Rodrigo Hebert; Torres Hernández, Ana Elizabeth
Tipo
Artículo de Investigación
Área del conocimiento
Multidisciplina
Título
Au-Ru nanoparticles in catalysis, analysis from first-principles calculations
Fecha
2022-02-07
Resumen
Nobel-metal based bimetallic nanoparticles (BNPs) are composed of two different metals presenting heteroatom interactions. In these nanomaterials it is possible to tune the relative composition that allows for the modulation of electronic and catalytic properties. They are of great interest for their technological and industrial applications due to their catalytic properties which may exceed those of their monometallic analogue structures. A theoretical perspective on the electronic, stability and reactivity related properties of gold, ruthenium and Au-Ru nanoparticles is presented herein. This analysis considered the use of first-principles methods and the cluster approach to get a physical insight into the novel properties that arise from the combination of two metals in the nano and sub-nano scale. Au-Ru BNPs may present a higher catalytic efficiency than the monometallic structures due to the synergy between the metals in the CO oxidation reaction. However, the effect of Ru over the Au-based NPs on their enhanced catalytic activity is not well understood. A density functional theory (DFT) study of one Au-Ru cluster model was performed to analyze its electronic properties and to gain a better understanding in the stability of structures with various metal compositions. Based on the computed mixing enthalpy, the Au-Ru cluster with a core-shell type morphology and a relative composition close to 1:0.75 was determined as the most stable one. Finally, a CO oxidation reaction pathway different from that determined for Au-NPs was presented for the free particle occurring in the Au-Ru interface. O2 may undergo adsorption on a Ru site through a dissociative process. The computed CO oxidation barrier height is lower than that found for the monometallic Ru clusters but is higher than that determined for Au clusters. This study will guide further research on this kind of model nanostructures in heterogeneous catalysis. ;
Idioma
eng
ISSN
ISSN electrónico: 2448-5691; ISSN impreso: 2007-5979
