Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium.
Chem Soc Rev. 2015 Oct 21;44(20):7044-111. doi: 10.1039/c5cs00029g. Epub 2015 May 15.
Zeolites are versatile and fascinating materials which are vital for a wide range of industries, due to their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange and catalysis. Given their economic impact, there is a powerful incentive for smart design of new materials with enhanced functionalities to obtain the best material for a given application. Over the last decades, theoretical modeling has matured to a level that model guided design has become within reach. Major hurdles have been overcome to reach this point and almost all contemporary methods in computational materials chemistry are actively used in the field of modeling zeolite chemistry and applications. Integration of complementary modeling approaches is necessary to obtain reliable predictions and rationalizations from theory. A close synergy between experimentalists and theoreticians has led to a deep understanding of the complexity of the system at hand, but also allowed the identification of shortcomings in current theoretical approaches. Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given.
沸石是一种多功能且引人入胜的材料，由于其独特的结构和化学性质，在气体分离、离子交换和催化等领域有广泛的应用。鉴于其经济影响，对于具有增强功能的新材料的智能设计存在强大的动力，以获得给定应用的最佳材料。在过去的几十年中，理论建模已经成熟到可以进行模型指导设计的程度。为了达到这一点，克服了许多重大障碍，几乎所有当代计算材料化学方法都在沸石化学和应用领域得到了积极应用。整合互补的建模方法对于从理论获得可靠的预测和推理是必要的。实验家和理论家之间的密切协同作用不仅使人们深入了解了当前系统的复杂性，而且还发现了当前理论方法的不足之处。受沸石特性表征的重要性的启发，现在可以从实验上在单原子和单分子水平上进行，计算光谱学在过去十年中变得越来越重要。在这篇综述中，介绍了目前大多数可用的建模工具，并在沸石科学中最具挑战性的问题上进行了说明。给出了未来模型发展的方向。
