Multipolar correlations between reactants in crystalline and semiamorphous zeolites

Journal Article · Thu Mar 24 00:00:00 EST 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100317a041· OSTI ID:5182892

Mandeville, J B; Golub, J; Kozak, J J

The authors study the role of multipolar correlations in influencing the efficiency of reaction between a fixed target molecule and a diffusing coreactant in zeolites that exhibit both crystalline and semiamorphous structures. They focus on zeolite A and construct a geometrical model whose framework structure and attendant channel patterns have the same topology as the 26-hedral cavities of type I of this aluminosilicate. They consider reaction partners interacting via (attractiverepulsive) ion-ion, angle-averaged ion-dipole, and angle-averaged dipole-dipole potentials V(r), and by coupling the theory of finite Markov processes with a lattice version of the Debye-Smoluchowski theory of encounter-controlled reactions, they quantify the differences in the diffusion-controlled rate constant k/sub D/ for reactions taking place in crystalline regions of finite extent (rafts) versus those occurring in crystalline regions surrounded by an amorphous aluminosilicate structure. Calculations based on the model introduced in this paper suggest that much of the marked cation-exchange activity and catalytic activity of fully crystalline zeolites is already captured by semiamorphous zeolites containing raft structures having the spatial extent of those found in recent experimental work by Thomas and Bursill

• Research Organization: Univ. of Notre Dame, IN (USA)
• OSTI ID: 5182892
• Journal Information: J. Phys. Chem.; (United States), Vol. 92:6
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
MOLECULES
CHEMICAL REACTIONS
DIFFUSION
ZEOLITES
CATALYTIC EFFECTS
PHASE STUDIES
AMORPHOUS STATE
CATALYSIS
CATALYSTS
CRYSTALS
MULTIPOLAR CONFIGURATIONS
MULTIPOLES
ORDER-DISORDER TRANSFORMATIONS
THEORETICAL DATA
CLOSED CONFIGURATIONS
DATA
INFORMATION
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MAGNETIC FIELD CONFIGURATIONS
MATERIALS
MINERALS
NUMERICAL DATA
PHASE TRANSFORMATIONS
400201* - Chemical & Physicochemical Properties
360602 - Other Materials- Structure & Phase Studies