Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites

H. A. Aleksandrov; G. N. Vayssilov; N. Rösch

doi:10.1016/s0167-2991(05)80389-1

Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites

H. A. Aleksandrov, G. N. Vayssilov, N. Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

University of Sofia

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

We report computational studies of various cationic Zn-containing species in pores of ZSM-5 zeolite. The calculations were performed at the gradient-corrected density functional level employing both isolated and embedded quantum clusters for modeling the zeolite framework. We studied zinc species in two models M5 and M7, comprising one and two coupled 5-membered rings with two A1 centers. Our results suggest that ZnOH⁺ species can be transformed into Zn(H₂O)²⁺ complexes when a bridging OH group is available nearby in the zeolite framework. The desorption energy of H ₂O molecules from the later complexes is rather high, 184 (M5) and 130 (M7) kJ/mol. Zn-containing species at the smaller zeolite ring are further stabilized by additional OH^- or H₂O ligands. We found the formation of ZnOZn²⁺ species energetically unfavorable.

Original language	English
Pages (from-to)	593-600
Number of pages	8
Journal	Studies in Surface Science and Catalysis
Volume	158 A
DOIs	https://doi.org/10.1016/s0167-2991(05)80389-1
State	Published - 2005

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title = "Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites",

abstract = "We report computational studies of various cationic Zn-containing species in pores of ZSM-5 zeolite. The calculations were performed at the gradient-corrected density functional level employing both isolated and embedded quantum clusters for modeling the zeolite framework. We studied zinc species in two models M5 and M7, comprising one and two coupled 5-membered rings with two A1 centers. Our results suggest that ZnOH+ species can be transformed into Zn(H2O)2+ complexes when a bridging OH group is available nearby in the zeolite framework. The desorption energy of H 2O molecules from the later complexes is rather high, 184 (M5) and 130 (M7) kJ/mol. Zn-containing species at the smaller zeolite ring are further stabilized by additional OH- or H2O ligands. We found the formation of ZnOZn2+ species energetically unfavorable.",

author = "Aleksandrov, {H. A.} and Vayssilov, {G. N.} and N. R{\"o}sch",

note = "Funding Information: ACKNOWLEDGMENTS We thank V. Nasluzov and E. Ivanova Shor for advice regarding the covEPE calculations. This work was supported by Deutsche Forschungsgemeinschaft, National Science Found (Bulgaria), Alexander yon Humboldt Foundation, and Fonds der Chemischen Industrie.",

year = "2005",

doi = "10.1016/s0167-2991(05)80389-1",

language = "English",

volume = "158 A",

pages = "593--600",

journal = "Studies in Surface Science and Catalysis",

issn = "0167-2991",

publisher = "Elsevier BV",

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TY - JOUR

T1 - Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites

AU - Aleksandrov, H. A.

AU - Vayssilov, G. N.

AU - Rösch, N.

N1 - Funding Information: ACKNOWLEDGMENTS We thank V. Nasluzov and E. Ivanova Shor for advice regarding the covEPE calculations. This work was supported by Deutsche Forschungsgemeinschaft, National Science Found (Bulgaria), Alexander yon Humboldt Foundation, and Fonds der Chemischen Industrie.

PY - 2005

Y1 - 2005

N2 - We report computational studies of various cationic Zn-containing species in pores of ZSM-5 zeolite. The calculations were performed at the gradient-corrected density functional level employing both isolated and embedded quantum clusters for modeling the zeolite framework. We studied zinc species in two models M5 and M7, comprising one and two coupled 5-membered rings with two A1 centers. Our results suggest that ZnOH+ species can be transformed into Zn(H2O)2+ complexes when a bridging OH group is available nearby in the zeolite framework. The desorption energy of H 2O molecules from the later complexes is rather high, 184 (M5) and 130 (M7) kJ/mol. Zn-containing species at the smaller zeolite ring are further stabilized by additional OH- or H2O ligands. We found the formation of ZnOZn2+ species energetically unfavorable.

AB - We report computational studies of various cationic Zn-containing species in pores of ZSM-5 zeolite. The calculations were performed at the gradient-corrected density functional level employing both isolated and embedded quantum clusters for modeling the zeolite framework. We studied zinc species in two models M5 and M7, comprising one and two coupled 5-membered rings with two A1 centers. Our results suggest that ZnOH+ species can be transformed into Zn(H2O)2+ complexes when a bridging OH group is available nearby in the zeolite framework. The desorption energy of H 2O molecules from the later complexes is rather high, 184 (M5) and 130 (M7) kJ/mol. Zn-containing species at the smaller zeolite ring are further stabilized by additional OH- or H2O ligands. We found the formation of ZnOZn2+ species energetically unfavorable.

UR - http://www.scopus.com/inward/record.url?scp=30944454237&partnerID=8YFLogxK

U2 - 10.1016/s0167-2991(05)80389-1

DO - 10.1016/s0167-2991(05)80389-1

M3 - Article

AN - SCOPUS:30944454237

SN - 0167-2991

VL - 158 A

SP - 593

EP - 600

JO - Studies in Surface Science and Catalysis

JF - Studies in Surface Science and Catalysis

ER -

Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites

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