León Santiago, Sastre German
Instituto de Tecnología Química (UPV-CSIC), Universidad Politécnica de Valencia, Av. Naranjos s/n, 46022 Valencia Spain.
J Phys Chem Lett. 2020 Aug 6;11(15):6164-6167. doi: 10.1021/acs.jpclett.0c01734. Epub 2020 Jul 20.
"Shape" was the first criterion claimed to explain the specificity between organic structure-directing agents (OSDAs) and zeolite micropores. With the advent of computational chemistry methods applied to study the effectiveness of SDA-zeolite combinations, "energy" (mainly van der Waals) became the most commonly invoked concept to explain the zeolite phase selectivity. The lower the energy, the better the SDA. In this study, we rescue the concept of shape, and we combine it with the concept of energy within the frame of a SDA screening approach to identify new SDAs for the synthesis of cage-based ITE zeolite. Once we identify an appropriate shape fingerprint, filtering through the SDA database can be done quickly and accurately. With the shape selection, an automated Monte Carlo software allows us to assess the suitability using the force-field-calculated zeo-SDA energy. The computational approach can be promptly applied to other cage-based zeolites.
“形状”是首个被宣称用于解释有机结构导向剂（OSDA）与沸石微孔之间特异性的标准。随着用于研究SDA-沸石组合有效性的计算化学方法的出现，“能量”（主要是范德华力）成为解释沸石相选择性时最常被提及的概念。能量越低，SDA越好。在本研究中，我们重拾形状的概念，并将其与能量概念相结合，在SDA筛选方法的框架内，为合成笼型ITE沸石识别新的SDA。一旦我们确定了合适的形状指纹，就能快速且准确地在SDA数据库中进行筛选。通过形状选择，一个自动化的蒙特卡罗软件使我们能够利用力场计算的沸石-SDA能量来评估其适用性。这种计算方法可迅速应用于其他笼型沸石。
