skip to main content
Idioma:

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

Barrionuevo, Manoel Victor Frutuoso ; Andrés, Juan ; San-Miguel, Miguel Angel

Frontiers in chemistry, 2022-03, Vol.10, p.852196-852196 [Periódico revisado por pares]

Frontiers Media S.A

Texto completo disponível

Citações Citado por
  • Título:
    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
  • Autor: Barrionuevo, Manoel Victor Frutuoso ; Andrés, Juan ; San-Miguel, Miguel Angel
  • Assuntos: bimetallic (Pt/Ni) nanoclusters ; Chemistry ; density functional theory ; DFT ; first-principles calculations ; heterogeneous catalysis ; water-gas shift reaction
  • É parte de: Frontiers in chemistry, 2022-03, Vol.10, p.852196-852196
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
    Edited by: Mauricio Chagas Da Silva, UMR7019 Laboratoire de Physique et Chimie Théoriques, France
    Bastien Casier, UMR7019 Laboratoire de Physique et Chimie Théoriques, France
    Reviewed by: Hélio Anderson Duarte, Federal University of Minas Gerais, Brazil
    This article was submitted to Theoretical and Computational Chemistry, a section of the journal Frontiers in Chemistry
  • Descrição: 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 Pt 13−n Ni n (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. Pt 7 Ni 6 nanocluster is the most stable as a result of the better coupling between the Pt and Ni d -states. Pt 4 Ni 9 maintains its structure over the reaction cycle, with a larger turnover frequency value than Pt 7 Ni 6 . On the other hand, despite Pt 10 Ni 3 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.
  • Editor: Frontiers Media S.A
  • Idioma: Inglês
Voltar para lista de resultados
Ir para página anteriorAnterior Resultado  2 AvançarIr para próxima página

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.