CO oxidation catalyzed by neutral and anionic Cu20 clusters: relationship between charge and activity

Literature Information

Publication Date 2015-02-09
DOI 10.1039/C5CP00365B
Impact Factor 3.676
Authors

Marko Melander, Kari Laasonen


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Abstract

Reactions of CO and O2 on neutral and anionic Cu20 clusters have been investigated by spin-polarized density functional theory. Three reaction mechanisms of CO oxidation are explored: reactions with atomic oxygen (dissociated O2) as well as reactions with molecular oxygen, including Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms. The adsorption energies, reaction pathways, and reaction barriers for CO oxidation are calculated systematically. The anionic Cu20− cluster can adsorb CO and O2 more strongly than the neutral counterpart due to the superatomic shell closing of 20 valence electrons which leaves one electron above the band gap. The activation of O2 molecule upon adsorption is crucial to determine the rate of CO oxidation. The CO oxidation proceeds efficiently on both Cu20 and Cu20− clusters, when O2 is pre-adsorbed dissociatively. The ER mechanism has a lower reaction barrier than the LH mechanism on the neutral Cu20. In general, CO oxidation occurs more readily on the anionic Cu20− (effective reaction barriers 0.1–0.3 eV) than on the neutral Cu20 cluster (0.3–0.5 eV). Moreover, Cu20− exhibits enhanced binding for CO2. From the analysis of the reverse direction of CO oxidation, it is observed that the transition of CO2 to CO + O can occur on the Cu20− cluster, which demonstrates that Cu clusters may serve as good catalyst for CO2 chemistry.

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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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