A computational study on heteroatom distribution in zeotype materials
作者： Mahsa Zokaie , Unni Olsbye , Karl P. Lillerud , Ole Swang
DOI: 10.1016/J.MICROMESO.2012.03.005
关键词: Chabazite 、 Topology (chemistry) 、 Brønsted–Lowry acid–base theory 、 Stability (probability) 、 Function (mathematics) 、 Charge (physics) 、 Computational chemistry 、 Physical chemistry 、 Heteroatom 、 Zeolite 、 Chemistry
摘要: Abstract SSZ-13 and SAPO-34 are a zeolite SAPO, respectively, both having the CHA topology. We present computational studies of relative stabilities pair acid sites in these materials as function their separation. The most stable configurations found when next nearest neighbors, viz. separated by only one other T-atom. Replacing acidic protons with distributed charge leads to geometry involving maximum distance between two sites, accordance Dempsey’s rule. Unsurprisingly, we find negative correlation calculated stability Bronsted strength. results afford novel interpretation earlier spectroscopic studies.
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