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.