Theoretical study of [Cu.sup.I]Y zeolite: Structure and electronic properties
Article Abstract:
The local structure of a [Cu.sup.1] site II in a CuY zeolite and its relationships with the framework Al distribution and with the nature of the cocations is investigated using large cluster models and a density functional theory-based methodology. Results show that in all the models, [Cu.sup.1] is located within the plane defined by the three oxygens pointing inside the 6T ring of site II, that the [Cu.sup.1] position varies slightly within this plane, depending on the presence and distribution of Al inside the 6T ring.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Molecular simulation of the adsorption of MTBE in silicalite, mordenite, and zeolite beta
Article Abstract:
The results of Monte Carlo and molecular dynamics (MD) simulations of pure methyl tertiary butyl ether (MTBE) adsorption in silicalite, mordenite and zeolite beta with different loadings of [Na.sup.+] cations are presented. The results have shown that the pore structure of zeolite beta causes a significant difference on the predicted amount of MTBE adsorbed and that the position of the [Na.sup.+] cations has an important effect at lower pressures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Theoretical study of the influence of monomer excess on the structure and properties of polyaniline oligomers
- Abstracts: Electrochemical polymerization of fluoranthene and characterization of its polymers. Composite phospholipid-calcium carbonate microparticles: Influence of anionic phospholipids on the crystallization of calcium carbonate
- Abstracts: Comparison of ribonucleic acid homopolymer ionization energies and charge injection barriers. Catalytic oxidation activity of [Pt.sub.3][O.sub.4] surfaces and thin films
- Abstracts: Stucture and electronic spectra of DNA mini-hairpins with [G.sub.n]: [C.sub.n] stems. Electric polarizabiltiy of DNA in aqueous salt solution
- Abstracts: Supramolecular assembly facilitating adsorbate-induced chiral electronic states in a metal surface. Bimolecular networks and supramolecular traps on Au(111)