Physical properties of gamma alumina surface hydroxyls revisited through a large-scale periodic quantum-chemistry approach

Article Abstract:

Period quantum-chemistry approach is used to study surface hydroxyls adsorbed onto (001), (011) and (111) gamma alumina surfaces in order to compare with empirical models proposed in the literature. The analysis has shown that electronic structure calculation is necessary to understand the adsorbed OH properties on gamma alumina surfaces and has revealed the difficulty to make a one-to-one correspondence between OH stretching frequencies and their other physical properties.

Electric properties, Quantum chemistry

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Simulating temperature programmed desorption of water on hydrated gamma-alumina from first-principles calculations

Article Abstract:

The kinetic behavior of the hydrated alumina (110) surface toward water desorption, the minimum energy path, is presented for successive desorption steps starting from the completely hydrated surface toward the dehydrated one is investigated. The kinetic model is a useful tool to understand the evolution of water coverage during the pretreatment of alumina and is then used to model temperature programmed desorption experiments for various heating rates.

Observations, Thermal properties, Thermal desorption

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Effect of the platinum content on the microstructure and micropore size distribution of Pt/Alumina-pillared clays

Article Abstract:

The micropore size distributions of the supported platinum crystals are compared and analyzed to study the effect of platinum content (0-1.8 percent Pt) on the microstructure of an alumina-pillared clay. Results of the comparison reveal that the platinum species block the micropore entrances by steric hindrance to nitrogen access as the platinum content increases.

Microstructure, Microstructures, Platinum catalysts

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