Influence of the zeolite support on the catalytic properties of confined metal clusters: a periodic DFT study of O2 dissociation on Cun clusters in CHA

Literature Information

Publication Date 2022-11-28
DOI 10.1039/D2CP04915E
Impact Factor 3.676
Authors

Mario Gallego, Avelino Corma, Mercedes Boronat


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Abstract

The catalytic properties of sub-nanometer Cun clusters are modified by interactions with inorganic supports used for their stabilization. In this work, the reactivity towards O2 dissociation of Cu5 and Cu7 clusters confined within the cavities of the CHA zeolite is theoretically investigated by means of periodic DFT calculations. Increasing the Al content in the zeolite framework not only modifies the cluster morphology, but also leads to a decrease in the electronic density available on the supported Cun clusters, which in turn leads to higher activation energies for O2 dissociation. Together with the cluster size and shape, the Si/Al ratio in the zeolite support appears as a potential parameter to finely tune the stability and oxidation properties of Cu-based catalysts.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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