Zeolites are a commonly used in industrial applications as catalysts to crack hydrocarbons. Many of their catalytic properties are derived from their ability to act as strong solid acids.
The T-12 Group contributes to Los Alamos efforts in this area of catalysis with several projects that focus on acid properties of zeolites, hydrocarbon cracking and partial oxidation of hydrocarbons.
Representative publications:
"Ab initio quantum chemical calculations of aluminum substitution in zeolite ZSM-5," A. E. Alvarado-Swaisgood, M. K. Barr, P. J. Hay, and A. Redondo, J. Phys. Chem. 95 (1991) 10031.
"Quantum chemical studies of acid sites in zeolite ZSM-5," A. Redondo and P. J. Hay, J. Phys. Chem. 97 (1993) 11754.
"Computer simulations of benzene in faujasite-type zeolites," N. J. Henson, A. K. Cheetham, A. Redondo, S. M. Levine and J. M. Newsam, Stud. Surf. Sci. Catal. 84 (1994) 2059.
People in T-12 working on this project include: