dor_id: 4147786

506.#.#.a: Público

590.#.#.d: Los artículos enviados a la revista "Mundo nano. Revista Interdisciplinaria en Nanociencias y Nanotecnología", se juzgan por medio de un proceso de revisión por pares

510.0.#.a: Consejo Nacional de Ciencia y Tecnología (CONACyT); Sistema Regional de Información en Línea para Revistas Científicas de América Latina, el Caribe, España y Portugal (Latindex); Directory of Open Access Journals (DOAJ); Red Iberoamericana de Innovación y Conocimiento Científico (REDIB); Scientific Electronic Library Online (SciELO)

561.#.#.u: https://www.ceiich.unam.mx/0/index.php

650.#.4.x: Multidisciplina

336.#.#.b: article

336.#.#.3: Artículo de Investigación

336.#.#.a: Artículo

351.#.#.6: http://www.mundonaNo.unam.mx/ojs/index.php/nano/index

351.#.#.b: Mundo nano. Revista Interdisciplinaria en Nanociencias y Nanotecnología

351.#.#.a: Artículos

harvesting_group: RevistasUNAM

270.1.#.p: Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx

590.#.#.c: Open Journal Systems (OJS)

270.#.#.d: MX

270.1.#.d: México

590.#.#.b: Concentrador

883.#.#.u: https://revistas.unam.mx/catalogo/

883.#.#.a: Revistas UNAM

590.#.#.a: Coordinación de Difusión Cultural

883.#.#.1: https://www.publicaciones.unam.mx/

883.#.#.q: Dirección General de Publicaciones y Fomento Editorial

850.#.#.a: Universidad Nacional Autónoma de México

856.4.0.u: http://www.mundonano.unam.mx/ojs/index.php/nano/article/view/69700/61904

100.1.#.a: Molina Tenrreyra, Uriel Omar; Mojica Molina, Rodrigo Hebert; Torres Hernández, Ana Elizabeth

524.#.#.a: 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

245.1.0.a: Au-Ru nanoparticles in catalysis, analysis from first-principles calculations

502.#.#.c: Universidad Nacional Autónoma de México

561.1.#.a: Centro de Investigaciones Interdisciplinarias en Ciencias y Humanidades, UNAM; Instituto de Ciencias Aplicadas y Tecnología, UNAM; Centro de Nanociencias y Nanotecnología, UNAM

264.#.0.c: 2022

264.#.1.c: 2022-02-07

506.1.#.a: 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

884.#.#.k: http://www.mundonano.unam.mx/ojs/index.php/nano/article/view/69700

001.#.#.#: 083.oai:ojs.pkp.sfu.ca:article/69700

041.#.7.h: eng

520.3.#.a: 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.

773.1.#.t: Mundo Nano. Revista Interdisciplinaria en Nanociencias y Nanotecnología; Vol. 15 Núm. 29 (2022): La ciencia computacional en las NyN; 1e-21e

773.1.#.o: http://www.mundonaNo.unam.mx/ojs/index.php/nano/index

022.#.#.a: ISSN electrónico: 2448-5691; ISSN impreso: 2007-5979

310.#.#.a: Semestral

300.#.#.a: Páginas: 1e-21e

264.#.1.b: Centro de Investigaciones Interdisciplinarias en Ciencias y Humanidades, UNAM; Instituto de Ciencias Aplicadas y Tecnología, UNAM; Centro de Nanociencias y Nanotecnología, UNAM

doi: https://doi.org/10.22201/ceiich.24485691e.2022.29.69700

harvesting_date: 2023-10-03 16:10:00.0

856.#.0.q: application/pdf

file_creation_date: 2022-02-08 04:16:12.0

file_modification_date: 2022-02-08 04:16:13.0

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last_modified: 2023-10-03 16:10:00

license_url: https://creativecommons.org/licenses/by-nc/4.0/legalcode.es

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