Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li+ cation with two CO molecules

Kaido Sillar; Peeter Burk

doi:10.1039/B616309B

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Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li⁺cation with two CO molecules†

Kaido Sillar*^a and Peeter Burk^a

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* Corresponding authors

^a Institute of Chemical Physics, University of Tartu, 2 Jakobi St., Tartu, Estonia
E-mail: kaido.sillar@ut.ee
Fax: 37 2737 5264
Tel: 37 2737 5257

Abstract

The Li⁺ cation complexes with one and two CO molecules have been studied computationally. The calculations reveal the conditions when two CO molecules could bind to one Li⁺ cation in zeolite Li-ZSM-5. In the absence of dicarbonyls (at low adsorbate coverage or at high temperatures), the IR absorption bands can be assigned only on the basis of the Li⁺ coordination number to the framework oxygen atoms.

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Article information

DOI: https://doi.org/10.1039/B616309B
Article type: Communication
Submitted: 10 Nov 2006
Accepted: 06 Dec 2006
First published: 05 Jan 2007

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Phys. Chem. Chem. Phys., 2007,9, 824-827

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Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li⁺ cation with two CO molecules

K. Sillar and P. Burk, Phys. Chem. Chem. Phys., 2007, 9, 824 DOI: 10.1039/B616309B

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