结构导向剂(SDAs)在沸石合成中的作用的计算见解。

IF 39 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Xiaomin Tang, Omer F. Altundal, Frits Daeyaert, Zhiqiang Liu and German Sastre
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引用次数: 0

摘要

近三四十年来合成的沸石大多采用有机定向结构剂(OSDAs)合成。为了达到合成新型沸石的目的,新的osda的合成或测试是一个主要的推动力。尽管如此,当使用特定的OSDA时,预测哪种沸石相将形成仍然是一个复杂的挑战。此外,即使知道使用给定的OSDA将获得的沸石相,也不容易总是合理化或完全解释所获得的结果。计算模拟偶尔被采用,在许多情况下,它们仅限于计算沸石和OSDA分子之间的范德华贡献(zeo-OSDA)。强烈的负值表明合成的活力在增加,但只有通过比较相互竞争的沸石相才能获得一些见解,这在有限的情况下已经完成。其他不太简单的方法考虑形成的沸石的总能量,其中范德华零osda贡献并不总是占主导地位。需要对这些和其他类似的程序进行分析和总结,以便澄清每种方法的利弊。最近大数据的出现使得构建数据库成为可能,从而分析大量结果。在新的描述符和算法(其中一些使用人工智能)的帮助下,已经取得了进一步的进展。尽管有大量可用的数据,但很难将其系统化并获得一般规则。通过选择合适的osda来(至少部分地)控制ai分布的可能性是这个主题的最新热点。这些Al的分布影响了Brønsted酸位的位置和强度,这反过来又直接影响了材料的催化活性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computational insights on the role of structure-directing agents (SDAs) in the synthesis of zeolites

Computational insights on the role of structure-directing agents (SDAs) in the synthesis of zeolites

Most of the zeolites synthesised in the last 3 or 4 decades employ organic structure-directing agents (OSDAs) in their synthesis. The synthesis or test of new OSDAs is a major driving force in order to achieve the goal of synthesising a new zeolite. Despite this, predicting which zeolite phase will form when a specific OSDA is used remains a complex challenge. Moreover, even knowing the zeolite phase that will be obtained using a given OSDA, it is not easy to always rationalise or fully explain the result obtained. Computational simulations have occasionally been employed, and in a number of cases they are limited to calculate the van der Waals contribution between zeolite and the OSDA molecules (zeo–OSDA). Strongly negative values indicate an increasing viability of the synthesis, but it is only by comparison between competing zeolite phases that some insight can be gained, and this has been done in a limited number of cases. Other, less simple, approaches consider the total energy of the zeolite formed, of which the van der Waals zeo–OSDA contribution is not always the dominant contribution. These and other similar procedures need to be analysed and summarised in order to clarify the pros and cons of each approach. The recent advent of big data has allowed to construct databases that make it possible to analyse a large number of results. With the help of new descriptors and algorithms (some of them making use of artificial intelligence) further advances have been made. In spite of the large pool of data available, it becomes difficult to systematise and obtain general rules. A recent burst to this topic comes from the possibility to (at least partially) control the Al distributions by selecting appropriate OSDAs. These Al distributions influence the location and strength of Brønsted acid sites which in turn are directly responsible for the catalytic activity of the material.

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来源期刊
Chemical Society Reviews
Chemical Society Reviews 化学-化学综合
CiteScore
80.80
自引率
1.10%
发文量
345
审稿时长
6.0 months
期刊介绍: Chemical Society Reviews is published by: Royal Society of Chemistry. Focus: Review articles on topics of current interest in chemistry; Predecessors: Quarterly Reviews, Chemical Society (1947–1971); Current title: Since 1971; Impact factor: 60.615 (2021); Themed issues: Occasional themed issues on new and emerging areas of research in the chemical sciences
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