A theoretical study on n-butane isomerization on supported Fe/γ-Al2O3 and SO4/Fe/γ-Al2O3 model catalysts

被引：1
作者：
Ferreira, ML
Rueda, E
机构：
[1] Univ Nacl Sur, PLAPIQUI, CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina
[2] Univ Nacl Sur, Dept Quim, RA-8000 Bahia Blanca, Buenos Aires, Argentina
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2003年 / 27卷 / 03期
关键词：
D O I：
10.1016/S0927-0256(02)00464-0
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This paper reports the results of computational characterization of Fe/gamma-Al2O3 and SO4/Fe/gamma-Al2O3 using a semi-empirical method (extended Huckel like) to analyze different active sites and the resulting acidity of the supported metal species. We found that the more favourable species of oxidized supported Fe are the dimeric and dioxo ones on (110 C) and (10 0) planes of gamma-Al2O3. The enhancement of acidity on Fe/gamma-Al2O3 due to sulfate addition is favored mainly on monomeric FeO octahedral species, on (110 C) planes. The dehydration step of highly dispersed sulfated Fe species could produce strong Lewis acid (cationic)-basic pairs. The dehydrogenation of n-butane is more favourable with double-vacancies in sulfated-Fe species onto the (110 C) plane. (C) 2003 Elsevier Science B.V. All rights reserved.
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页码：289 / 296
页数：8
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