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Support effects in HDS catalysts: DFT analysis of thiolysis and hydrolysis energies of metal–support linkages

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Abstract.
We have carried out a theoretical investigation of the active phase–support interaction for HDS catalysts
using density functional theory to calculate the thiolysis and hydrolysis reaction energies for the metal–
support linkages. These metal–support linkages are represented by simplified cluster models with –SH or
–OH terminations to represent the sulfide (active) and oxide (support) phases, respectively. The calculated
rank order of the supports representing Type-I (strong interaction) tendency (SiO2 < carbon < Al2O3 <
TiO2 < ZrO2 < Y2O3) is in agreement with the experimentally observed behavior. Based on the calculated
energetics the temperature-induced Type-II nature of the MoS2–Al2O3 interaction is predicted by a higher
equilibrium constant of the thiolysis reaction at higher temperature. Thus, the thiolysis energy provides
a qualitative scale of the Type-I/Type-II nature of the support and is, therefore, a useful descriptor of
catalytic behavior.

Keywords:
HDS
Molybdenum support interactions
HDS Type-I versus Type-II behavior
Catalyst descriptors
Thiolysis
Sulfidation
DFT

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Informasi Detail

Judul Seri

Journal of Catalysis

No. Panggil

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Penerbit

London : Elsevier Inc.., 2008

Deskripsi Fisik

Journal of Catalysis 257 (2008) 71–80

Bahasa

English

ISBN/ISSN

00219517

Klasifikasi

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Tipe Isi

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Tipe Media

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Tipe Pembawa

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Edisi

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Subjek

KIMIA

Info Detail Spesifik

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Pernyataan Tanggungjawab

agus

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