Cobalt cationic sites in ferrierites: QM/MM modeling

被引：7

作者：

Banach, Ewa ^{[1
]}

Kozyra, Pawel ^{[1
]}

Rejmak, Pawel ^{[2
]}

Broclawik, Ewa ^{[2
]}

Datka, Jerzy ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

[2] Polish Acad Sci, Inst Catalysis, Krakow, Poland

来源：

CATALYSIS TODAY | 2008年 / 137卷 / 2-4期

关键词：

cobalt(II) site; ferrierite; QM/MM; NOSCR; Buckingham potential;

D O I：

10.1016/j.cattod.2007.11.045

中图分类号：

O69 [应用化学];

学科分类号：

081704 [应用化学];

摘要：

Cobalt(II) sites in ferrierites are already well-known from their catalytic activity, their speciation and properties, however, the knowledge are far from completeness. The following paper presents the first in literature combined QM/MM study to elucidate the structure of these sites. With this end force-field parameters describing Co interactions with ionic shells in zeolite have been tested and the cell size for various Al distributions and Co positioning has been determined. Oxide-type Buckingham parameters are shown to perform better than the carbonate ones. Moreover, Co(II) ions stability in alpha and beta sites with various Al distribution indicates at T1T1 Al substitution in beta-site as that the preferred Co(II) siting. DFT results show that the quartet spin state of Co(II) is more stable than the doublet one. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：493 / 497

页数：5

共 26 条

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