Hydrogen Transfer Reaction in Polycyclic Aromatic Hydrocarbon Radicals

Density functional theory calculations have been successfully applied to investigate the formation of hydrocarbon radicals and hydrogen transfer pathways related to the chemical vapor infiltration process based on model molecules of phenanthrene, anthra­[2,1,9,8-<i>opqra</i>]­tetracene, dibenzo­[<i>a</i>,<i>ghi</i>]­perylene, benzo­[<i>uv</i>]­naphtho­[2,1,8,7-<i>defg</i>]­pentaphene, and dibenzo­[<i>bc</i>,<i>ef</i>]­ovalene. The hydrogen transfer reaction rate constants are calculated within the framework of the Rice–Ramsperger–Kassel–Marcus theory and the transition state theory by use of the density functional theory calculation results as input. From these calculations, it is concluded that the hydrogen transfer reaction between two bay sites can happen almost spontaneously with energy barrier as low as about 4.0 kcal mol^–1, and the hydrogen transfer reactions between two armchair sites possess lower energy barrier than those between two zigzag sites

Template-Free Synthesis and Self-Assembly of CeO₂ Nanospheres Fabricated with Foursquare Nanoflakes

Large-scale CeO2 spherical architectures composed of numerous nanoflakes have been controllably prepared through a simple hydrothermal reaction without any template. The products were characterized with X-ray diffraction, nitrogen adsorption−desorption experiments, transmission electron microscopy (TEM), and high-resolution transmission electron microscopy (HRTEM). It was found that the CeO2 architecture ca. 100−230 nm in diameter was made up of many nanoflakes with a BET surface of 24 m2/g. The possible mechanism for the nanostructures formation was discussed. The catalytic performance of CeO2 nanospheres and the direct-depositing CeO2 nanoparticles in CO oxidation were also tested, and the catalytic results were compared and explained by analyzing the exposed planes of the two

Data for: Unifying the Diffusion Coefficients of Lanthanides and Actinides in Binary Molten Salt Mixtures: A data review

Data of diffusion ceofficients in molten salt mixtures