The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study
The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study
复制标题
沸石镁碱沸石质子位置和酸强度的分布分析：计算研究
DOI：
10.1016/j.micromeso.2016.10.003
复制
发表时间：
2017-02-01
影响因子：
5.2
通讯作者：
He, Guo-Zhong
中科院分区：
文献类型：
--
作者：
Feng, Pei;Chen, Xiao-Fang;He, Guo-Zhong
各种模型被用来研究沸石的B酸度(BA)，它影响沸石催化剂的酸强度和催化性能。它们有时会在文学作品中产生令人困惑的结果。为了理解这一现象，本研究以沸石铁氧体为例，采用与前人相似的计算参数，如果不是更准确的话。在计算精度和计算成本之间的权衡表明，通过低k点网格来松弛所有原子坐标将是研究酸性铁氧体的较好选择。我们的结果表明，从统计的角度确定沸石分子筛的Al取代和质子定位的最佳T位是更好的方法。本研究可望为酸性沸石的实际应用提供方法学指导。(C)2016 Elsevier Inc.保留所有权利。
Various models have been utilized to investigate the Bronsted acidity (BA) of zeolites which affects the acid strength and the catalytic performance of zeolite catalysts. They sometimes yield confusing results in literature. To understand this phenomenon, the zeolite ferrierite as a typical example was investigated in this study by using calculation parameters similar to, if not more accurate than, the previous ones. The tradeoff between the calculation precision and the costs indicates that relaxing all atomic coordinates through lower k-point meshes would be a better choice to study the acidic ferrierite. Our results demonstrated that it would be better to determine the preferred T sites for the Al substitution and the proton siting of zeolites in a statistical view. This study is expected to shed light on the methodology validity in the practical application to solve the acidic zeolites. (C) 2016 Elsevier Inc. All rights reserved.