6533b832fe1ef96bd129a2e9
RESEARCH PRODUCT
DFT calculations on subnanometric metal catalysts: a short review on new supported materials
Antonio PrestianniRoberto SchimmentiRoberto SchimmentiDario DucaRemedios Cortesesubject
Materials scienceDFT calculationSubnanometric metal clusterNanotechnology02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyHeterogeneous catalysis01 natural sciences0104 chemical sciencesCatalysisHeterogeneous catalysiReactivity (chemistry)Metal catalystPhysical and Theoretical Chemistry0210 nano-technologyMetal nanoparticlesMetal clustersElectronic propertiesdescription
Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geometric and electronic properties of the catalyst. These effects also present in the case of metal nanoparticles assume an even more prominent role in the “subnano world.” DFT-based simulations are nowadays essential in elucidating and unraveling reaction mechanisms. The outstanding position of this corner of science will be highlighted through a selected number of examples present in the literature, concerning the growth and reactivity of subnanometric supported metal catalysts.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-03-23 |