Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts

Autor:	Masoomeh Keyhanian, Davood Farmanzadeh, Ángel Morales-García, Francesc Illas
Rok vydání:	2022
Předmět:	Catalysts Renewable Energy Sustainability and the Environment Catalitzadors Teoria del funcional de densitat General Materials Science Transition metals General Chemistry Metalls de transició Density functionals
Zdroj:	Journal of Materials Chemistry A. 10:8846-8855
ISSN:	2050-7496 2050-7488
DOI:	10.1039/d1ta10252d
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dd0e8d07600ccbda340a5c1efa67350 https://doi.org/10.1039/d1ta10252d Zobrazit plný text záznamu