Carbon monoxide adsorption on alkali and proton-exchanged chabazite: anab-initioperiodic study using the CRYSTAL code

Autor:	Bartolomeo Civalleri, Claudia Busco, Piero Ugliengo, Claudio M. Zicovich-Wilson
Rok vydání:	2005
Předmět:	Chabazite Inorganic chemistry Binding energy Biophysics Ab initio Condensed Matter Physics Alkali metal chemistry.chemical_compound chemistry Atom Physical chemistry Hypsochromic shift Physical and Theoretical Chemistry Molecular Biology Basis set Carbon monoxide
Zdroj:	Molecular Physics. 103:2559-2571
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268970500180865
Popis:	Ab initio periodic calculations based on local Gaussian basis sets as coded in the CRYSTAL program have been performed to investigate the structure, the binding energy and the vibrational features of carbon monoxide adsorbed on H+, Li+, Na+ and K+-exchanged chabazite (Si/Al = 11/1, i.e. one Al atom per unit cell). The hybrid B3LYP functional has been adopted for all calculations with a polarized double-zeta quality basis set. The B3LYP binding energies (BSSE corrected) are 16.0, 24.6, 20.4 and 5.1 kJ/mol for H+, Li+, Na+ and K+-exchanged chabazite, respectively. Corresponding CO hypsochromic stretching frequency shifts are 47, 68, 43 and 33 cm−1, respectively. Comparison with the case of CO interacting with bare alkali cations and the available experimental data on a variety of zeolites has also been addressed.
Databáze:	OpenAIRE
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