Abstract
An atomistic model of the nanoparticle size Silicon Carbide Derived Carbon (SiC-CDC) is constructed using the Hybrid Reverse Monte Carlo (HRMC) simulation technique through a two-step modeling procedure. Pore volume and three-membered ring constraints are utilized in addition to the commonly used structure factor and energy constraints in the HRMC modeling to overcome the challenges arising from uncertainties involved in determining the structure. The final model is characterized for its important structural features including pore volume, surface area, pore size distribution, physical pore accessibility, and structural defects. It is shown that the microporous structure of SiC-CDC 800 possesses a high pore volume and surface area, making it potentially a good candidate for gas adsorption applications. The HRMC model reveals the SiC-CDC 800 structure to be highly amorphous, largely comprising twisted graphene sheets. It is found that these distorted graphene-like carbon sheets comprising the carbon struct...
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