A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
comunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadata
Title
A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift ReactionDate
2022Publisher
Frontiers MediaISSN
2296-2646Bibliographic citation
Barrionuevo MVF, Andrés J and San-Miguel MA (2022) A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction. Front. Chem. 10:852196. doi: 10.3389/fchem.2022.852196Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic ... [+]
In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic Pt13−nNin (n = 0, 3, 6, 9, 13) nanoclusters by using corrected Hammer and Nørskov model. In addition, by employing the reaction path and the energetic span models, the energy profile and the turnover frequency are calculated to disclose the corresponding reaction mechanism of the water-gas shift reaction catalyzed by these nanoclusters. Our findings render that Ni causes an overall shrinking of the nanocluster’s size and misalignment of the spin channels, increasing the magnetic nature of the nanoclusters. Pt7Ni6 nanocluster is the most stable as a result of the better coupling between the Pt and Ni d-states. Pt4Ni9 maintains its structure over the reaction cycle, with a larger turnover frequency value than Pt7Ni6. On the other hand, despite Pt10Ni3 presenting the highest value of turnover frequency, it suffers a strong structural deformation over the completion of a reaction cycle, indicating that the catalytic activity can be altered. [-]
Is part of
Frontiers in Chemistry 10:852196Funder Name
Universitat Jaume I | Generalitat Valenciana | Ministerio de Ciencia, Innovación y Universidades
Project code
UJI-B2019-30 | AICO2020 | PGC2018094417-B-I00
Project title or grant
Química teórica y computacional: desde la caracterización de nuevos polimorfos (estructura, estabilidad relativa, propiedades eléctricas y ópticas | Química teórica y computacional: del estudio de materiales en estado sólido al análisis topológico de mecanismos de reacción | Rational appoaches toward the design of new materials by combining theory and experiment
Rights
info:eu-repo/semantics/openAccess
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