Novel Nanocatalysts from Ligand-Stabilized Metal Nanoclusters
Main funder
Funder's project number: 332290
Funds granted by main funder (€)
- 227 600,00
Funding program
Project timetable
Project start date: 01/02/2021
Project end date: 31/12/2024
Summary
Catalysis is the process by which the addition of a ‘catalyst’ to a reaction induces an increase in reaction rates by providing an alternative pathway with lower activation energy. When a catalyst gains nanometer-dimension, it is found to have unique properties that lead to better activity, selectivity and performance than its bulk counterpart. Nanocatalysts (usually in the form of metal nanoclusters) have been found to be excellent for applications like fuel cells, energy storage, water purification and medicine. However, the stabilization of these clusters under working conditions remains a challenging issue; energetically these clusters favor aggregation into larger particles which affects their catalytic activity. To stabilize such clusters, one can use ligand-protected (LP) clusters, though one
may think that this may lead to a decrease in their catalytic activity due to poisoning of active sites for catalysis. However, recent studies have shown that certain ligands not only protect, but also enhance the catalytic activity of clusters. In the proposed project, I aim to investigate using computational methods, the catalytic activity of LP gold clusters. The project also involves an active collaboration with experimentalists within and outside Europe.
Recent findings in the groups of Prof. Kornberg and Prof. Häkkinen suggest that certain LP Au clusters could function as novel nanocatalysts for reactions in water in mild conditions. It was found that these clusters exhibit a unique feature; they have weak ligand-metal interactions that could be sacrificed to expose active sites on the cluster for catalysis. The aim of this project is to investigate the effect of this new feature on the catalytic activity of the cluster. The project involves a radically novel concept in the field of nanocatalysis and can lead to predictions and principles for rationally designing improved and effective nanocatalysts for better selectivity and catalyst recycling.
may think that this may lead to a decrease in their catalytic activity due to poisoning of active sites for catalysis. However, recent studies have shown that certain ligands not only protect, but also enhance the catalytic activity of clusters. In the proposed project, I aim to investigate using computational methods, the catalytic activity of LP gold clusters. The project also involves an active collaboration with experimentalists within and outside Europe.
Recent findings in the groups of Prof. Kornberg and Prof. Häkkinen suggest that certain LP Au clusters could function as novel nanocatalysts for reactions in water in mild conditions. It was found that these clusters exhibit a unique feature; they have weak ligand-metal interactions that could be sacrificed to expose active sites on the cluster for catalysis. The aim of this project is to investigate the effect of this new feature on the catalytic activity of the cluster. The project involves a radically novel concept in the field of nanocatalysis and can lead to predictions and principles for rationally designing improved and effective nanocatalysts for better selectivity and catalyst recycling.
Principal Investigator
Other persons related to this project (JYU)
Primary responsible unit
Follow-up groups
Related publications and other outputs
- Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au25-Based Nanoclusters (2023) López-Estrada, Omar; et al.; A1; OA
- Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD : Anomalous Temperature Distributions from Commonly Used Thermostats (2022) Korpelin, Ville; et al.; A1; OA
- Selective Acrolein Hydrogenation over Ligand-Protected Gold Clusters : A Venus Flytrap Mechanism (2022) Mammen, Nisha; et al.; A1; OA
