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Title: Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts
Author: Keyhanian, Masoomeh
Farmanzadeh, David
Morales García, Ángel
Illas i Riera, Francesc
Keywords: Catalitzadors
Teoria del funcional de densitat
Metalls de transició
Density functionals
Transition metals
Issue Date: 15-Mar-2022
Publisher: Royal Society of Chemistry
Abstract: A density functional theory-based study was performed to investigate the stability of single-atom catalysts (SACs) over a series of O-terminated MXenes with the stoichiometry of M2CO2. Accordingly, we selected the first-row transition metals as adatoms and nine MXene surfaces as supports. From a thermodynamic viewpoint, the stability of the resulting SACs is favorable for all combinations between adatoms and MXenes. However, the adatoms tend to cluster together to a rather low energy barrier, promoting diffusion, which significantly affects their stability. The present systematic study showed that Sc@ and Ti@M2CO2 are the most feasible SACs because of their high metal-support interaction, low tendency to form metal clusters and high diffusion barriers. The present results can be useful to experimentalists aimed at synthesizing SACs based on MXenes.
Note: Versió postprint del document publicat a:
It is part of: Journal of Materials Chemistry A, 2022, vol. 10, p. 8846-8855
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ISSN: 2050-7488
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)

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