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A DFT periodic study on the interaction between O2and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet–singlet energy gap

“…Direct experimental proofs of the presence of singlet oxygen inside zeolites have been obtained 11 and recent reports have a Laboratorio de Quıḿica Computacional y Teo´rica, Facultad de Quıḿica, Universidad de La Habana, 10400 Havana, Cuba. E-mail: yoa@fq.uh.cu b Departament de Quıḿica, Universitat Auto`noma de Barcelona, 08193 Bellaterra 08193, Spain.…”

Thermocatalytic degradation of lignin monomer coniferyl aldehyde by aluminum–boron oxide catalysts

“…Homogeneous OH species are present on the pH 4 sample instead of the pH 3 sample, leading to a broader and more flattened band, likely owing to greater intermolecular interaction of hydrogen bonds. The band at 2360 cm −1 on both spectra is related to vibrational transitions in polarized dimeric oxygen molecules in the boehmite and γ-alumina lattice [15]. The band located at ∼1620 cm −1 is typical of the bending mode of H-O group frequencies, owing to the distorted vibration mode of superficial water, observed for both samples.…”

“…A simple kinetic model of conversion of the only reactive is presented as a first proposal to the kinetic analysis. For interpretation of reaction rate for the cracking reactions; the Langmuir-Hinshelwood model has been used to fit data in other works [15,16]. Basically, the mechanism consists of the following: adsorption of CA onto a single active site of catalyst surface,…”