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|Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts
Morales García, Ángel
Illas i Riera, Francesc
Teoria del funcional de densitat
Metalls de transició
|Royal Society of Chemistry
|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.
|Versió postprint del document publicat a: https://doi.org/10.1039/D1TA10252D
|It is part of:
|Journal of Materials Chemistry A, 2022, vol. 10, p. 8846-8855
|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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