Characterization of Ag+ Sites in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010219" target="_blank" >RIV/61388955:_____/01:54010219 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Characterization of Ag+ Sites in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.

Original language description

The interaction of Ag+ ions with the ZSM-5 lattice was studied by means of a combined quantum mechanics/interatomic potential function method. A new Ag(I)-O interaction potential was parametrized based on ab initio data and its quality was tested. The calculated vertical excitation energies of T<-S transition show a strong correlation with the coordination number of the Ag+ ions.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2001

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

3

Issue of the periodical within the volume

21

Country of publishing house

GB - UNITED KINGDOM

Number of pages

5

Pages from-to

4791-4795

UT code for WoS article

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EID of the result in the Scopus database

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