Understanding the Catalytic Behavior of Zeolites: A First-Principles Study of the Adsorption of Methanol

• DOI: 10.1126/science.271.5254.1395
• Publication Date: 2006-10-27T18:30:41Z
• Authors: Rajiv Shah; M. C. Payne; M.-H. Lee; Julian D. Gale
• Keywords: Chabazite; Sodalite

Zeolites are microporous aluminosilicate materials used as industrial catalysts, and there is much interest in understanding their catalytic behavior. The adsorption of methanol the catalytically active zeolite chabazite sodalite was examined by performing ab initio calculations within periodic boundary conditions. A direct correlation between structure chemical activation adsorbate found. Methanol protonated without an energy a Brønsted acid site, provided molecule situated eight-ring window chabazite, whereas same only physisorbed more open cage regions, such those found sodalite.