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Pyridine adsorbed on H‐Faujasite zeolite: Electrostatic effect of the infinite crystal lattice calculated from a point charge representation
Author(s) -
Injan Natcha,
Pannorad Narong,
Probst Michael,
Limtrakul Jumras
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20805
Subject(s) - faujasite , zeolite , adsorption , madelung constant , lattice (music) , lattice energy , chemistry , electrostatics , crystal (programming language) , point particle , embedding , electrostatic interaction , computational chemistry , crystal structure , chemical physics , quantum mechanics , physics , crystallography , organic chemistry , catalysis , artificial intelligence , computer science , acoustics , programming language
Abstract Calculations on cluster models of infinite systems require less computational effort and are technically simpler than periodic calculations, but they neglect, among other contributions, the effect of long‐range electrostatic interaction from the infinite crystal lattice. In the case of zeolites, such contributions can be important for adsorption processes and surface reactions. We test a simple method for including this effect into the calculation by generating a finite number of point charges placed on the lattice sites. These point charges reproduce the infinite electrostatic potential at the chemically important region of the zeolite. We apply this method to the adsorption of pyridine on H‐Faujasite zeolite. The embedding method gives an adsorption energy of −42.8 kcal/mol, which agrees well with the experimental value of −43.1 ± 1 kcal/mol. Without the electrostatic effect of the crystal field, the value is ∼9 kcal/mol higher. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005