A new concept related to selectivity in mild oxidation catalysis of hydrocarbons: the optical basicity of catalyst oxygen
Literature Information
Semi-empirical correlations are drawn between properties of the gas phase accounting for selectivity in mild oxidation and oxidative dehydrogenation of hydrocarbons, and the mean basicity of oxygen of the selective catalysts. The optical basicity, Λ, defined as the electron donor power of the catalyst lattice oxygen, can be calculated for any oxide (A. Lebouteiller and P. Courtine, J. SolidStateChem., 1998, 137, 94) or more complex formula. Selectivity is accounted for by the difference, ΔI, between the ionization potential of the reactant and that of the product. Two linear relationships are found by plotting ΔI of reactions against the optical basicity Λ of the respectively selective oxides. The model discriminates between paraffinic and olefinic bonds because two distinct lines are obtained for each kind of reactant. This quantitative trend could be used as a predictive tool to find new selective materials.
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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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