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Catalysts 2017, 7(1), 11; doi:10.3390/catal7010011

The Distribution and Strength of Brönsted Acid Sites on the Multi-Aluminum Model of FER Zeolite: A Theoretical Study

State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China
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Academic Editor: José R. B. Gomes
Received: 22 November 2016 / Revised: 18 December 2016 / Accepted: 23 December 2016 / Published: 1 January 2017
(This article belongs to the Special Issue Computational Methods and Their Application in Catalysis)
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Abstract

One of the fundamental issues in catalysis is to identify the catalytic active site. Due to its prominent pore topology and acidity, ferrierite (FER) zeolite has attracted extensive interest in various catalytic reactions such as isomerization of butenes. However knowledge on the active Brönsted acid site is still absent. In the present study, we perform extensive density functional theory calculations to explore the distribution and strength of the Brönsted acid sites and their potential catalytic activity for the double-bond isomerization of 1-butene to 2-butene. We employ a two-layered ONIOM scheme (our Own N-layered Integrated molecular Orbital + molecular Mechanics) to describe the structure and energetic properties of FER zeolite. We find that the hydrogen bond could improve the stability of Brönsted acid sites effectively, and, as a result, Al4-O6-Si2 and Al4-O-(SiO)2-Al4 are the most stable sites for 1-Al substitution and 2-Al substitution, respectively. We further find that the Brönsted acid strength tends to decrease with the increase of Al contents and increase when the distance between the Al atoms is increased in 2-Al substitution. Finally it is demonstrated that the strength of acid sites determines the catalytic activity for the double bond isomerization of 1-butene to 2-butene. View Full-Text
Keywords: density functional theory (DFT); FER zeolite; multi-Al substitution; acid site distribution; acid strength density functional theory (DFT); FER zeolite; multi-Al substitution; acid site distribution; acid strength
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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He, M.; Zhang, J.; Liu, R.; Sun, X.; Chen, B. The Distribution and Strength of Brönsted Acid Sites on the Multi-Aluminum Model of FER Zeolite: A Theoretical Study. Catalysts 2017, 7, 11.

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