Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations

TL;DR

This study uses computer simulations to explore the adsorption and separation capabilities of gyroidal nanoporous carbons, revealing their potential as effective gas adsorbents with promising separation efficiency.

Contribution

First simulation-based analysis of gyroidal nanoporous carbons' structure, adsorption mechanisms, and separation properties for various gas mixtures.

Findings

Microporous structure confirmed with pore diameters below 0.8 nm.

Primary micropore filling dominates in smaller pores; both primary and secondary fill in larger pores.

GNCs show separation performance comparable or superior to activated carbons.

Abstract

Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC models is evaluated by the method proposed by Bhattacharya and Gubbins. All the studied structures are strictly microporous. Next, mechanisms of Ar adsorption are described basing on the analysis of adsorption isotherms, enthalpy plots, the values of Henry's constants, $\alpha_{s}$ and adsorption potential distribution plots. It is concluded that below pore diameters ca. 0.8 nm, primary micropore filling process dominates. For structures possessing larger micropores, primary and secondary micropore filling mechanism is observed. Finally, the separation properties of GNC toward CO$_2$/CH$_4$, CO$_2$/N$_2$, and CH$_4$/N$_2$ mixtures are discussed and compared with separation properties of Virtual Porous Carbon models. GNCs may be considered as potential adsorbents for gas mixture separation, having separation efficiency similar or even higher than activated carbons with similar diameters of pores.