Reactivity theory of zinc cation species in zeolites

R.A. Santen, van, G.M. Zhidomirov, A.A. Shubin, A.L. Yakovlev, Louis Barbosa

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

Various forms of zinc cation stabilisation in zeolite cavities were considered. Their interaction with light alkanes (methane, ethane) was studied using ab initio methods. We studied the relation between stability of a site and its catalytic activity. In addition to cationic positions formed by a zeolitic ring with two AI ions, the sites with distantly placed aluminiums were also studied. It was shown that the latter tend to form oxygen bridged zinc cationic pairs. Such sites, as well as small zinc oxide clusters, exhibit a different enhanced reactivity towards alkanes compared to single zinc ions in cationic positions.
Original languageEnglish
Title of host publicationCatalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000
EditorsG. Centi, B. Wichterlová, T. Bell
Place of PublicationBerlin
PublisherSpringer
Pages187-204
ISBN (Print)978-0-7923-6875-5
Publication statusPublished - 2001

Publication series

NameNATO Science Series II: Mathematics, Physics and Chemistry
Volume13
ISSN (Print)1568-2609

Fingerprint

Zeolites
Cations
Zinc
Alkanes
Ions
Zinc Oxide
Ethane
Methane
Catalyst activity
Stabilization

Cite this

Santen, van, R. A., Zhidomirov, G. M., Shubin, A. A., Yakovlev, A. L., & Barbosa, L. (2001). Reactivity theory of zinc cation species in zeolites. In G. Centi, B. Wichterlová, & T. Bell (Eds.), Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000 (pp. 187-204). (NATO Science Series II: Mathematics, Physics and Chemistry; Vol. 13). Berlin: Springer.
Santen, van, R.A. ; Zhidomirov, G.M. ; Shubin, A.A. ; Yakovlev, A.L. ; Barbosa, Louis. / Reactivity theory of zinc cation species in zeolites. Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000. editor / G. Centi ; B. Wichterlová ; T. Bell. Berlin : Springer, 2001. pp. 187-204 (NATO Science Series II: Mathematics, Physics and Chemistry).
@inproceedings{38f2f0df496444ffac3488c5fbedf53f,
title = "Reactivity theory of zinc cation species in zeolites",
abstract = "Various forms of zinc cation stabilisation in zeolite cavities were considered. Their interaction with light alkanes (methane, ethane) was studied using ab initio methods. We studied the relation between stability of a site and its catalytic activity. In addition to cationic positions formed by a zeolitic ring with two AI ions, the sites with distantly placed aluminiums were also studied. It was shown that the latter tend to form oxygen bridged zinc cationic pairs. Such sites, as well as small zinc oxide clusters, exhibit a different enhanced reactivity towards alkanes compared to single zinc ions in cationic positions.",
author = "{Santen, van}, R.A. and G.M. Zhidomirov and A.A. Shubin and A.L. Yakovlev and Louis Barbosa",
year = "2001",
language = "English",
isbn = "978-0-7923-6875-5",
series = "NATO Science Series II: Mathematics, Physics and Chemistry",
publisher = "Springer",
pages = "187--204",
editor = "G. Centi and B. Wichterlov{\'a} and T. Bell",
booktitle = "Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000",
address = "Germany",

}

Santen, van, RA, Zhidomirov, GM, Shubin, AA, Yakovlev, AL & Barbosa, L 2001, Reactivity theory of zinc cation species in zeolites. in G Centi, B Wichterlová & T Bell (eds), Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000. NATO Science Series II: Mathematics, Physics and Chemistry, vol. 13, Springer, Berlin, pp. 187-204.

Reactivity theory of zinc cation species in zeolites. / Santen, van, R.A.; Zhidomirov, G.M.; Shubin, A.A.; Yakovlev, A.L.; Barbosa, Louis.

Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000. ed. / G. Centi; B. Wichterlová; T. Bell. Berlin : Springer, 2001. p. 187-204 (NATO Science Series II: Mathematics, Physics and Chemistry; Vol. 13).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

TY - GEN

T1 - Reactivity theory of zinc cation species in zeolites

AU - Santen, van, R.A.

AU - Zhidomirov, G.M.

AU - Shubin, A.A.

AU - Yakovlev, A.L.

AU - Barbosa, Louis

PY - 2001

Y1 - 2001

N2 - Various forms of zinc cation stabilisation in zeolite cavities were considered. Their interaction with light alkanes (methane, ethane) was studied using ab initio methods. We studied the relation between stability of a site and its catalytic activity. In addition to cationic positions formed by a zeolitic ring with two AI ions, the sites with distantly placed aluminiums were also studied. It was shown that the latter tend to form oxygen bridged zinc cationic pairs. Such sites, as well as small zinc oxide clusters, exhibit a different enhanced reactivity towards alkanes compared to single zinc ions in cationic positions.

AB - Various forms of zinc cation stabilisation in zeolite cavities were considered. Their interaction with light alkanes (methane, ethane) was studied using ab initio methods. We studied the relation between stability of a site and its catalytic activity. In addition to cationic positions formed by a zeolitic ring with two AI ions, the sites with distantly placed aluminiums were also studied. It was shown that the latter tend to form oxygen bridged zinc cationic pairs. Such sites, as well as small zinc oxide clusters, exhibit a different enhanced reactivity towards alkanes compared to single zinc ions in cationic positions.

M3 - Conference contribution

SN - 978-0-7923-6875-5

T3 - NATO Science Series II: Mathematics, Physics and Chemistry

SP - 187

EP - 204

BT - Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000

A2 - Centi, G.

A2 - Wichterlová, B.

A2 - Bell, T.

PB - Springer

CY - Berlin

ER -

Santen, van RA, Zhidomirov GM, Shubin AA, Yakovlev AL, Barbosa L. Reactivity theory of zinc cation species in zeolites. In Centi G, Wichterlová B, Bell T, editors, Catalysis by unique metal ion structures in solid matrices : from science to application : Proceedings of the NATO Advanced Research Workshop, held in Prague-Pruhonice, Czech Republic, July 4-7, 2000. Berlin: Springer. 2001. p. 187-204. (NATO Science Series II: Mathematics, Physics and Chemistry).