Matsuoka Taku, Baumes Laurent, Katada Naonobu, Chatterjee Abhijit, Sastre German
Department of Chemistry and Biotechnology, Graduate School of Engineering, Tottori University, 4-101 Koyama-cho Minami, Tottori 680-8552, Japan.
Phys Chem Chem Phys. 2017 Jun 7;19(22):14702-14707. doi: 10.1039/c7cp01778b.
The database of prospective zeolites () has been screened in search of feasible zeolites with the condition of having at least one strong Brønsted site. Several criteria of zeolite feasibility have been tested using energetic and structural concepts, allowing a fast elimination of unsuitable candidates. Based on improved definitions to count and enumerate rings in zeolites, Brønsted acidity has been assessed in a fast albeit inaccurate way, by calculating a structural descriptor related to ammonia desorption energy. In each zeolite, the value of this descriptor was calculated for all the possible centres where a Brønsted acid site can be located. Ranking each zeolite through the value of the strongest candidate acid site allowed obtaining a selection of potentially strong acid zeolites. With further selection criteria, a final short list of 12 structures was obtained, where accurate calculations using periodic DFT indicate that 6 of them must contain a Brønsted site of very strong acidity.
对潜在沸石数据库进行了筛选，以寻找至少有一个强布朗斯特酸位点的可行沸石。利用能量和结构概念测试了几种沸石可行性标准，从而能够快速排除不合适的候选物。基于改进的沸石中环计数和枚举定义，通过计算与氨脱附能量相关的结构描述符，以一种快速但不准确的方式评估了布朗斯特酸度。在每种沸石中，针对所有可能存在布朗斯特酸位点的中心计算该描述符的值。通过最强候选酸位点的值对每种沸石进行排名，从而获得了一系列潜在的强酸沸石。经过进一步的筛选标准，最终得到了12种结构的简短列表，其中使用周期性密度泛函理论（DFT）的精确计算表明，其中6种必定含有酸度非常强的布朗斯特位点。
