Theoretical modeling of zeolite nanoparticle surface acidity for heavy oil upgrading

Journal of Physical Chemistry C

Volumn 112, Issue 17, 2008, Pages 6794-6810

  Stoyanov, Stanislav R ^a   Gusarov, Sergey ^a   Kuznicki, Steven M ^b   Kovalenko, Andriy ^a,b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ALUMINA; AMMONIA; BITUMINOUS MATERIALS; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; GARNETS; HEAVY OIL PRODUCTION; LIGHT METALS; MINERALS; MOLECULAR MECHANICS; MOLECULAR ORBITALS; MOLECULES; NANOPARTICLES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; OIL FIELD DEVELOPMENT; OZONE WATER TREATMENT; PROBABILITY DENSITY FUNCTION; SILICATE MINERALS; SPEED; SULFATE MINERALS;

ALUMINUM SUBSTITUTION; AMERICAN CHEMICAL SOCIETY (ACS); BITUMEN UPGRADING; CHABAZITE (CHA); COMPUTATIONAL STUDIES; DEPROTONATION ENERGIES; DFT MODELING; EXPERIMENTAL DATA; FUKUI FUNCTIONS; HEAVY OIL UPGRADING; IMPURITIES REMOVAL; MODELING METHODS; MOLECULAR ORBITAL (MO); NANOPARTICLE SURFACES; NATURAL MINERALS; OH GROUPS; OUTER SURFACE; PERIODIC DENSITY FUNCTIONAL THEORY (DFT); PRE-CRACKING; PROTONATED; QUANTUM MECHANICAL AND MOLECULAR MECHANICAL (QM/MM) METHOD; RATIONAL DESIGN; SLAB MODELS; SPATIAL DISTRIBUTIONS; STRETCHING FREQUENCIES; SURFACE ACIDITY; UNIT CELLS; ZEOLITE ACIDITY; ZEOLITE PORES;

CURVE FITTING;

EID: 44349152515     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp075688h     Document Type: Article

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