2004
DOI: 10.1016/j.jcat.2004.04.016
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Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method

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Cited by 101 publications
(33 citation statements)
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“…This ONIOM3 model has successfully been employed for studying adsorptions of ethylene, benzene, and ethylbenzene in zeolite and alkylation of benzene with ethylene in the zeolite. [12,13] The model produced a reasonable structure of faujasite zeolite which compared well with the structure obtained for the fully optimized 20T cluster at the B3LYP/6-31G(d,p) level [13] (see Table 1) and was also in agreement with the experimental structure, for example, the computed Al···H distance of 2.462 is comparable to the NMR measured value of 2.48 AE 0.04 . [16] The computed adsorption energies for ethylene, benzene, and ethylbenzene (À8.73, À13.91, and À20.11 kcal mol À1 , respectively) closely match the experimental data (À9.0, À14.0 and À20.4 kcal mol…”
Section: Zeolite Modelsupporting
confidence: 71%
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“…This ONIOM3 model has successfully been employed for studying adsorptions of ethylene, benzene, and ethylbenzene in zeolite and alkylation of benzene with ethylene in the zeolite. [12,13] The model produced a reasonable structure of faujasite zeolite which compared well with the structure obtained for the fully optimized 20T cluster at the B3LYP/6-31G(d,p) level [13] (see Table 1) and was also in agreement with the experimental structure, for example, the computed Al···H distance of 2.462 is comparable to the NMR measured value of 2.48 AE 0.04 . [16] The computed adsorption energies for ethylene, benzene, and ethylbenzene (À8.73, À13.91, and À20.11 kcal mol À1 , respectively) closely match the experimental data (À9.0, À14.0 and À20.4 kcal mol…”
Section: Zeolite Modelsupporting
confidence: 71%
“…Hence, small quantum cluster calculations which basically neglect these interactions can give erroneous results. However, hybrid methods such as QM/MM and ONIOM can reasonably describe these interactions [12][13][14][15] with only a small increase in computational demand. Therefore, we used the ONIOM method to investigate ethylene dimerization inside faujasite zeolite.…”
Section: Resultsmentioning
confidence: 99%
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“…Furthermore, they often introduce an unrealistic perfect symmetry into the model. Hybrid methods, such as the embedded cluster or combined quantum mechanics/molecular mechanics (QM/MM) methods [23][24][25][26][27][28][29][30][31], as well as the more general ONIOM ('Our-own-N-layer integrated molecular orbital + molecular mechanics') method [32][33][34][35][36][37][38][39][40][41][42] provide a cost effective computational strategy for including the effects of the zeolite framework.…”
Section: Introductionmentioning
confidence: 99%