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2016-03-01

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/112695

Towards stable single-atom catalysts: Strong binding of atomically dispersed transition metals on the surface of nanostructured ceria

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https://doi.org/10.1039/c6cy00294c

Abstract

The interaction of a series of different transition metal atoms with nanoparticulate CeO2 has been studied by means of density-functional calculations. Recently, we demonstrated the ability of sites exposed on {100} nanofacets of CeO2 to very strongly anchor atomic Pt, making the formed species exceptionally efficient single-atom anode catalysts for proton-exchange membrane fuel cells. Herein, we analyzed the capacity of these surface sites to accommodate all other group VIII-XI transition metal atoms M = Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Cu, Ag, and Au. The interaction of the M atoms with {100} nanofacets of ceria leads to oxidation of the former and such interaction is calculated to be stronger than the binding of the atoms in the corresponding metal nanoparticles. Comparing the stability of metal-metal and metal-oxide bonds allows one to establish which metals would more strongly resist agglomeration and hence allows the proposal of promising candidates for the design of single-atom catalysts. Indeed, the remarkable stability of these adsorption complexes (particularly for Pt, Pd, Ni, Fe, Co, and Os) strongly suggests that atomically dispersed transition metals anchored as cations on {100} facets of nanostructured ceria are stable against agglomeration into metal particles. Therefore, these sites appear to be of immediate relevance to the preparation of stable catalysts featuring the highest possible metal efficiency in nanocatalysis.

Subject

Teoria del funcional de densitat, Nanopartícules, Platí, Catàlisi

Subject (English)

Density functionals, Nanoparticles, Platinum, Catalysis

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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FIGUEROBA SÁNCHEZ, Alberto, et al. Towards stable single-atom catalysts: Strong binding of atomically dispersed transition metals on the surface of nanostructured ceria. Catalysis Science & Technology. 2016. Vol. 6, num. 6808-6813. ISSN 2044-4753. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/112695

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