Promoting ethylene epoxidation on gold nanoclusters: self and CO induced O2 activation
Literature Information
Hsin-Tsung Chen, Chen-Wei Chan
We have investigated the epoxidation of ethylene heterogeneously catalyzed by small gold nanoclusters based on density functional theory calculations. A promising trimolecular Langmuir–Hinshelwood mechanism via co-adsorbed ethylene- and CO-assisted reaction is addressed which provides significant insights into the fundamental catalytic mechanism for ethylene oxidation on small Au nanoclusters. O2 activation is found to be a key step for accelerating ethylene oxidation. Especially, the coadsorbed neighboring CO is found to be more robust for promoting the activation of the O–O bond, resulting in the formation of epoxide and CO2 due to the barrierless process. The new CO-promoted oxidation mechanism has also been clarified by the ab initio MD simulations.
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Physical Chemistry Chemical Physics

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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