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Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis
- Source :
- Journal of Materials Chemistry A. 10:1522-1534
- Publication Year :
- 2022
- Publisher :
- Royal Society of Chemistry (RSC), 2022.
-
Abstract
- Novel research avenues have been explored over the last decade on the use of transition metal carbides (TMCs) as catalytically active supports for metal nanoclusters, which display high catalytic activity despite the poor reactivity (or even inertness) of the bulk metal. It has been postulated that TMCs polarise the electron density of adsorbed metal particles in such a way that their catalytic activity ends up being superior to those dispersed on more traditional metal oxide supports. Herein, we investigate the structural and electronic properties of small clusters of precious metals (Rh, Pd, Pt and Au) and more affordable metals (Co, Ni and Cu) supported on TMCs with 1:1 stoichiometry (TiC, ZrC, HfC, VC, NbC, TaC, MoC and WC) by means of periodic Density Functional Theory calculations. Our high-throughput screening studies indicate that it is possible not only to have strongly bonded and stably dispersed metal nanoparticles on TMC surfaces, but also to manipulate their charge by carefully selecting elements with desired electronegativity for the host TMC and the metal cluster. By doing so, it is possible to tune the amount of charge density on the cluster hollow sites, which can facilitate the bonding of certain molecules. Moreover, we identify Pt, Pd and Rh clusters supported on hexagonal TMC (001) facets as the candidates with the highest potential catalytic activity -as estimated by the significant polarisation of the cluster electron density- and stability -as quantified by the strongly negative values of adsorption energy per atom and formation energy-.
- Subjects :
- Materials science
Renewable Energy, Sustainability and the Environment
Oxide
Charge density
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Catalysis
Nanoclusters
0104 chemical sciences
Electronegativity
Metal
chemistry.chemical_compound
chemistry
Chemical engineering
visual_art
visual_art.visual_art_medium
Cluster (physics)
Density functional theory
General Materials Science
0210 nano-technology
Subjects
Details
- ISSN :
- 20507496 and 20507488
- Volume :
- 10
- Database :
- OpenAIRE
- Journal :
- Journal of Materials Chemistry A
- Accession number :
- edsair.doi.dedup.....66cb98e4abdcfd05d8f3481875a69335