Methanol in microporous materials from first principles

Zeolites are amongst some of the most important heterogeneous catalysts in use commercially today, combining acid-base catalysis due to the presence o f Bronsted acid sites with shape selectivity resulting from the microporous environment [1]. Despite this, then is still a great deal of uncertainty c oncerning the mechanisms of many of the processes which are known to occur and the way in which the zeolite accelerates them. While much information h as been obtained from experimental techniques, including infra-red spectros copy and magic angle spinning NMR [2], there is presently a need for models and reaction pathways to aid in their interpretation Here theoretical meth ods are playing a major role in the field of microporous materials. (C) 199 9 Elsevier Science B.V. All rights reserved.