DFT study of deNO x; reactions in the gas phase: Mimicking the reaction mechanism over BaNaY zeolites

Journal of Physical Chemistry A

Volumn 113, Issue 24, 2009, Pages 6730-6739

  Sung, Chun Yi ^a   Snurr, Randall Q ^a   Broadbelt, Linda J ^a  

^a Northwestern University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DFT STUDY; ELEMENTARY STEPS; FREE ENERGY SURFACE; GASPHASE; IONIC PATHWAYS; IONIC SPECIES; IONIC SYSTEMS; KINETIC MODELING; NITROMETHANE; REACTION CHANNELS; REACTION MECHANISM; SOLVATION EFFECT; SOLVATION MODELS; TRANSITION STATE; TRANSITION STATE THEORIES; UNIMOLECULAR DECOMPOSITIONS; ZEOLITE CATALYST;

ALDEHYDES; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; FREE ENERGY; GAS DYNAMICS; GASES; IONS; RATE CONSTANTS; SILICATE MINERALS; SOLVATION; ZEOLITES;

ADDITION REACTIONS;

BARIUM; NITROGEN OXIDE; SODIUM; YTTRIUM; ZEOLITE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; GAS;

BARIUM; COMPUTER SIMULATION; GASES; MODELS, CHEMICAL; NITROGEN OXIDES; SODIUM; YTTRIUM; ZEOLITES;

EID: 67049167172     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810890m     Document Type: Article

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