Small gold clusters catalyzing the conversion of glycerol to epichlorohydrin
文献情報
Anthony M. Pembere, Mengzhou Yang, Zhixun Luo
The conversion of glycerol to epichlorohydrin (GTE) is of great interest because the product is widely used in plastics, rubbers and adhesives, and also contributes to the disposal of the reactant glycerol, a major by-product in biodiesel production. Here we find effective catalysis by small gold clusters for the GTE reaction in water with an enhanced selectivity towards the desired product. Along with natural bond orbital (NBO) analysis rationalizing the donor–acceptor charge-transfer interactions, we illustrate the mechanism for bond activation in the reactants and intermediates over gold cluster catalysts, and present thermodynamically and kinetically favoured reaction pathways for dehydrochlorination in GTE processes.
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掲載誌
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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