密度泛函理論對金屬氧化物系統之催化特性探討：硫酸化氧化鋯之酸性

王聖茹

doi:10.6342/NTU.2006.01558

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密度泛函理論對金屬氧化物系統之催化特性探討：硫酸化氧化鋯之酸性

Density Functional Theory Study on Catalytic Properties of Metal Oxide Systems: Applications to Acidities of Sulfated Zirconia

王聖茹 , Masters　　Advisor：牟中原　　Co-advisor ：林倫年

英文 DOI： 10.6342/NTU.2006.01558

密度泛函理論；硫酸化氧化鋯；酸性；催化特性；金屬氧化物； Sulfated Zirconia ； Acidities ； Metal Oxide Systems ； Density Functional Theory ； Catalytic Properties

Abstract │ Reference (108) │ Altmetrics

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Density functional theory (DFT) calculations have been performed to investigate chem-
ical and physical properties of mixed metal oxide systems including acidities with sev-
eral models for the sulfated zirconia (SZ) system. It has been proposed that aluminum
promoted SZ have higher catalytic activity and stability on n-butane to iso-butane iso-
merization reaction. The structures and energies of pure, hydroxylated, sulfate adsorbed
and aluminum promoted zirconium oxide were examined based on tetragonal phase using
periodic plane wave and cluster model method, respectively, through di(R)erent models,
sites, functionals and basis sets. The Br?nsted acidities as well as Lewis acidities on dif-
ferent zirconium oxide surfaces were estimated from the vibrational frequencies, charge
distributions, deprotonation energies and ammonia or pyridine adsorption energies to
evaluate the e(R)ects of sulfur and aluminum species. In pyridine adsorptions, the XPS
core-level shifts of N1s were calculated from Kohn-Sham orbital energy di(R)erences. It
was found that the sulfate species plays an important role in elevating Br?nsted acidities
and the aluminum species is used to modify the acid strengths.

Reference ( 108 ) 〈TOP〉

[1] Szabo, A.; Ostlund, N. S. Modern quantum chemistry : introduction to advanced
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electronic structure theory; McGraw-Hill: New York, 1st. ed.; 1989.
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[3] Cramer, C. J. Essentials of computational chemistry : theories and models; John
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[4] Cramer, C. J. Essentials of computational chemistry : theories and models; Wiley:
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[6] Hino, M.; Kobayashi, S.; Arata, K. J. Am. Chem. Soc. 1979, 101, 6439-6441.
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