In Silico Generation of a Topologically Diverse Zeolite-Templated Carbon Library

Zeolite-templated carbon (ZTC) is a type of porous carbon material synthesized via a zeolite template. Therefore, a selection of suitable zeolites is essential for success in the generation of ZTC. Given the sheer abundance of possible zeolite templates, including both experimental and hypothetical structures, in this article, a comprehensive computational study was performed to prepare a set of zeolite templates rationally in the aspects of efficiency in computational costs and representativeness of various zeolite structures and generate stable ZTC structures for the selected templates (i.e., a topologically diverse set of zeolites). Good thermodynamic stability, topological diversity, and a broad range of structural/adsorption properties of 51 ZTCs generated in this work supported the effectiveness of our strategy choosing the zeolite templates based on topological diversity, which would accelerate the development of novel carbon materials by narrowing down the vast database of zeolites. However, it is worth noting that ZTCs obtained in this work are hypothetical and crystalline models assuming that high carbon loadings could be achieved within zeolites with 4.4 Å apertures over kinetic restriction of carbonization source diffusion into zeolites in experiments.