Synthesis of zeolite-templated carbons for methane storage: A molecular simulation study

Synthesis of zeolite-templated carbons (ZTCs) was investigated by reaction molecular dynamics to explore a high-performance carbon material for CH4 storage. We show that sixteen different types of ZTCs with a 3D network can be synthesized using different zeolite templates, and these are expected to enable the development of new carbon functional materials. Grand canonical Monte Carlo simulations using the obtained ZTCs demonstrate that the ZTCs can provide deliverable CH4 volumetric densities larger than 180 cm3 (STP)/cm3 at 298 K (adsorption pressure: 3.4 MPa and desorption pressure: 0.1 MPa). Moreover, it is shown that, in the case of ZTC synthesized using the BEA zeolite, the deliverable CH4 volumetric density can reach 212 cm3 (STP)/cm3 by optimizing the number of carbon atoms constituting the ZTC framework. Unfortunately, the value is far below the target of 315cm3(STP)/cm3 set by the U.S. Advanced Research Projects Agency and Department of Energy; however, the aforementioned data suggest that ZTCs can have a large adsorption capacity and are promising for the storage of the other energy materials.