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Original Articles

Thermochemical Properties for Hydrogenated and Oxy-Hydrogenated Aluminum Species

, &
Pages 313-343 | Received 15 Feb 2010, Accepted 24 Jun 2010, Published online: 07 Dec 2011
 

Abstract

The availability of accurate thermochemical data such as heats of formation, heat capacities, and entropies for AlxHy, AlxOy, and AlxOyHz species in the gas phase, is essential in many applications. In this study, we predict geometries and enthalpy of formation, , of a large set of aluminum species (reactants, intermediates, radicals, and products) describing the AlxOyHz system. Three calculation methods with proven accuracy, Density Functional theory (DFT) at (B3LYP/6‐311G(d,p)), G3MP2, and CBS-QB3, are used for each species. The ab initio and Density Functional calculations are combined with isodesmic reaction analysis, whenever possible, in order to improve the accuracy of the enthalpy values. Estimation and analysis of bond energies in AlHx and AlHxOy are reported. Entropies, , and heat capacities, were calculated using DFT calculation results.

ACKNOWLEDGMENTS

The authors thank The “Deutsche Forschungsgemeinschaft”, which supported this work. This study is a part of the “Schwerpunktprogramm 1155: Molekulare Modellierung und Simulation in der Verfahrenstechnik.”

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