Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

Stoyanov, Stanislav R.; Gusarov, Sergey; Kuznicki, Steven M.; Kovalenko, Andriy

doi:10.1021/jp075688h

Cited by 61Zeolite Catalysis and SynthesisPetroleum Processing and AnalysisCatalysis and Hydrodesulfurization Studies

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Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

Stoyanov, Stanislav R., Gusarov, Sergey, Kuznicki, Steven M., Kovalenko, Andriy·2008·The Journal of Physical Chemistry C

DOI 10.1021/jp075688h

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Abstract

We performed periodic density functional theory (DFT) and quantum-mechanics/molecular mechanics (QM/MM) investigations of the surface acidity of zeolite nanoparticles derived from natural minerals that can be used for bitumen upgrading; in particular, in the process combining bitumen precracking with impurities removal that we recently reported. Bitumen molecules are large and cannot enter zeolite pores. These mainly adsorb on the outer surface of zeolite nanoparticles, which can be optimized for efficient bitumen upgrading and impurities removal. Two chabazite slab models obtained by (003) and (003̄) cuts that have four and two surface OH groups per unit cell, respectively, are used for the periodic DFT modeling of nanoparticle surfaces. The first model is also treated by using the QM/MM method. Bitumen molecules are represented by probing bases such as ammonia, pyridine, and 2,6-dimethylpyridine that are commonly used for experimental acidity characterization. Analysis of the model acidity characteristics, such as deprotonation energies, aluminum substitution energies, OH stretching frequencies. and Fukui functions produces very good correlations. For the deprotonated chabazite, the electrophilic Fukui functions predict the most stable Brønsted site. Our results suggest that the most reactive chabazite sites are O1 and O3. The three bases investigated become fully protonated upon adsorption to the chabazite Brønsted sites. The molecular orbital spatial distributions obtained by using the periodic and QM/MM methods are very similar, which indicates good correlations between the two modeling methods. The results of our zeolite acidity calculations are in good agreement with experimental data and other computational studies available. Our findings can be useful for the further modeling and rational design of catalytic zeolite nanoparticles for heavy oil upgrading.

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The obtained adsorption energies for pyridine are comparable to those from other computational studies for chabazite surface BAS (ΔEAd,pyridine = 130 to 181 kJ/mol).
“Theobtainedadsorption energies for pyridine are comparable to those from other computational studies for chabazite surface BAS(Δ E Ad,pyridine=130to181kJ/mol). 90”
From Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13 (2022) · cites this paper as [90]

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Authors: Stoyanov, S. R., Gusarov, S., Kuznicki, S. M., & Kovalenko, A.
Affiliations: University of Alberta (CA)
Corresponding author: Kovalenko, Andriy
ORCID: Stoyanov, Stanislav R.
Gusarov, Sergey
Kuznicki, Steven M.
Kovalenko, Andriy
Venue: The Journal of Physical Chemistry C
Publisher: American Chemical Society (ACS)
Published: 2008-04-05
Volume: 112
Issue: 17
Pages: 6794-6810
ISSN: 1932-7447 (ISSN-L)
1932-7455
DOI: 10.1021/jp075688h
OpenAlex: W2047292153
Cited by: 61
References: 93
Citations by year: 2026: 1 · 2025: 1 · 2024: 2 · 2023: 4 · 2022: 4 · 2021: 2 · 2020: 2 · 2019: 1 · 2018: 3 · 2017: 5 · 2016: 3 · 2015: 2 · 2014: 5 · 2013: 6 · 2012: 3
FWCI: 3.44
Type: journal article
Language: en
Open access: closed
Locations: The Journal of Physical Chemistry C (publishedVersion)
Topics: Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
Physical Sciences › Chemistry › Analytical Chemistry › Petroleum Processing and Analysis
Physical Sciences › Chemical Engineering › Catalysis › Catalysis and Hydrodesulfurization Studies
Keywords: zeolite nanoparticles, surface acidity, chabazite, bitumen upgrading, heavy oil upgrading, Brønsted acid sites, deprotonation energy, Fukui function, OH stretching frequency, aluminum substitution, ammonia adsorption, pyridine adsorption, 2,6-dimethylpyridine, QM/MM, periodic DFT calculations, impurity removal

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Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

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