2 resultados para Linear correlation
Resumo:
The initial rate of the photocatalysed oxidation of methylene blue, MB, by dissolved oxygen in solution, ri(MB), is measured for a series of titania on glass samples exhibiting a wide range of activities. The samples used include two different types of commercial self-cleaning glass and a lab-made sol-geltitania film. The activities of these samples are also assessed using a resazurin-based photocatalyst activity indicator ink, i.e. Rz paii, for which the initial rates of the photocatalysed reduction of Rz were measured, ri(Rz). A plot of ri(MB)vs. ri(Rz) reveals a goodstraight line, thereby demonstrating a linear correlation (for TiO2films on glass at least) between the slow (usually hours) photocatalysed oxidation of organic materials, such as MB, and the fast (typically minutes) photocatalysed irreversible reduction of a dye, like Rz, in a paii. The possible use of paii technology for assessing, in a simple, quick and inexpensive manner, photocatalytic films both in the laboratory and in situ is discussed briefly.
Resumo:
The bond formation between an oxide surface and oxygen, which is of importance for numerous surface reactions including catalytic reactions, is investigated within the framework of hybrid density functional theory that includes nonlocal Fock exchange. We show that there exists a linear correlation between the adsorption energies of oxygen on LaMO3 (M = Sc–Cu) surfaces obtained using a hybrid functional (e.g., Heyd–Scuseria–Ernzerhof) and those obtained using a semilocal density functional (e.g., Perdew–Burke–Ernzerhof) through the magnetic properties of the bulk phase as determined with a hybrid functional. The energetics of the spin-polarized surfaces follows the same trend as corresponding bulk systems, which can be treated at a much lower computational cost. The difference in adsorption energy due to magnetism is linearly correlated to the magnetization energy of bulk, that is, the energy difference between the spin-polarized and the non-spin-polarized solutions. Hence, one can estimate the correction ...
