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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۳، شماره ۳، صفحات ۱۰۶۰-۱۰۷۱
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عنوان انگلیسی A Computational Study on Stabilization Trends of the Adsorption Complexes of C1-C4 Primary Alcohols on Modified Acidic Zeolites
چکیده انگلیسی مقاله The adsorption complexes and the binding energies of a series of aliphatic alcohols on Ti and P-modified acidic zeolites have been studied computationally employing combined Quantum Mechanics/Molecular Mechanics (QM/MM) methods suited for large-scale calculation. The investigation has been carried out using an extended 84T cluster model with one hydroxyl Brønsted acidic site. This cluster model has been studied employing the hybrid (QM/MM) B3LYP/6‑31+G(d,p):UFF method and its counterpart B3LYP‑D3/6‑31+G(d,p):UFF level of theory accounting for dispersion forces. The use of the B3LYP-D3 technique has led to a considerable improvement in the B3LYP results, underlining the critical role of the long-range dispersion forces. The modification exhibits higher deprotonation energies and a decreasing acidic character.The modified clusters show a considerable reduction of the order of 3 to 4 kcal/mol in adsorption energy for all alcohol molecules, especially emphasized in the Ti-modification in comparison to that of Al-zeolite.
کلیدواژه‌های انگلیسی مقاله Adsorption enthalpies,B3LYP-D3,modified zeolites,ONIOM2 methodology
نویسندگان مقاله Demetrios K. Papayannis |
Department of Material Science and Engineering, University of Ioannina, Ioannina, GREECE

Christina Gioti |
Department of Material Science and Engineering, University of Ioannina, Ioannina, GREECE

Agni M. Kosmas |
Division of Physical Chemistry, Department of Chemistry, University of Ioannina, Ioannina, GREECE

نشانی اینترنتی https://ijcce.ac.ir/article_708257_f155a28e5d3302705555b8764cc38f53.pdf
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