Porous materials screening for gas storage and separation applications

Abstract

Porous materials possess pores whose sizes are on the order of few Angstroms to few nanometers, which allow selective adsorption of guest molecules. Due to the large internal surface area and the enhanced adsorption capacities, porous materials are seen as promising candidates for many energy-related applications such as gas storage/separation and catalysis. Given the wide selections available in both the chemistry and the topology of the materials, thousands of porous materials have been experimentally synthesized but with infinite number of possible hypothetical structures available, rational material design becomes crucial in identifying optimal structures for specific applications. Within this context, various strategies utilized to conduct high-throughput screening of thousands of porous materials will be discussed in this presentation. The large-scale simulation data obtained from efficient screening techniques have led us to identify the optimal structures as well as their properties for various applications such as carbon capture and methane reduction. This demonstrates the importance of large-scale screening and their utility for novel materials discovery.