Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9614394 | Journal of Molecular Catalysis A: Chemical | 2005 | 8 Pages |
Abstract
Calculations to study the interaction of Ga+, [GaO]+ and Ga2O with a Brönsted acid site of a SAPO-11 silicoaluminophospates were carried out using the semiempirical MSINDO approach. The SAPO-11 structure was modeled by a ring of 10 tetrahedrons and 3 rings of 10 tetrahedrons system. The calculations show that the formation of [HGaOH]+ and [GaH2]+ species by reduction with H2 are thermodynamically favored. The transformation of [HGaOH]+ into Ga+ and water is highly endothermic. The Ga2O react with the Brönsted acid site to produce anchored species, which can be reduced by molecular hydrogen to give [Ga(GaH)(OH)] and [GaOGaH2]. The Ga+ and Ga2O reactions with n-butane to produces butenes are all endothermic.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Anibal Sierraalta, Yajaira Guillen, Carmen M. Lopéz, Ramon Martinez, Fernando Ruette, Francisco Machado, Marcos Rosa-Brussin, Humberto Soscún,