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The Conformations of Alkanes Adsorbed on Zeolitic Cations
Author(s) -
Pidko Evgeny A.,
van Santen Rutger A.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600276
Subject(s) - faujasite , adsorption , chemistry , ab initio , computational chemistry , ab initio quantum chemistry methods , density functional theory , electron density , inorganic chemistry , crystallography , zeolite , molecule , electron , organic chemistry , catalysis , physics , quantum mechanics
Size governs conformation: Adsorption of light alkanes to Mg and Ca cations exchanged in faujasite is studied by ab initio calculations and topologic analysis of electron density distribution functions. The conformation of the adsorbed alkanes depends on the cation, due to differences in bonding within the adsorption complexes controlled by the size of the exchanged cation.