In this work we examine, using Monte Carlo simulations, the adsorption capacities and isosteric heats of adsorption of new crystalline materials that have been synthesized in the laboratory but not yet explored for carbon dioxide adsorption. These included carbon nanocones (CNC), twisted macrocycles (C68, C72), nanographenes (COR, COR-Cl), and rylene propellers (TPH, TPH-Se). The materials were characterized by argon adsorption isotherms, showing high specific surface areas between 958–2370 m2/g. CO2 adsorption capacities at 273 K and 1 bar ranged from 1.15\(-\)3.71 mmol/g. The twisted macrocycle C72 exhibited the highest micropore volume and consequently the greatest carbon dioxide adsorption at low pressures. TPH-Se displayed the highest capacity at 1 bar due to larger pores. Isosteric heats of adsorption were below 20 kJ/mol for all materials, lower than typical activated carbons. This study demonstrates the potential of crystalline carbons for selective CO2 capture and provides insight into relating structure and adsorption properties.

在这项工作中，我们使用蒙特卡罗模拟检查了实验室合成但尚未探索二氧化碳吸附的新晶体材料的吸附能力和吸附等量热。其中包括碳纳米锥 (CNC)、扭曲大环化合物 (C68、C72)、纳米石墨烯 (COR、COR-Cl) 和萘嵌苯螺旋桨 (TPH、TPH-Se)。该材料通过氩吸附等温线进行表征，显示出 958-2370 m2/g 之间的高比表面积。273 K 和 1 bar 下的 CO2 吸附容量范围为 1.15 \(-\) 3.71 mmol/g。扭曲大环C72表现出最高的微孔体积，因此在低压下具有最大的二氧化碳吸附量。由于孔径较大，TPH-Se 在 1 bar 时显示出最高容量。所有材料的等量吸附热均低于 20 kJ/mol，低于典型活性炭。这项研究证明了结晶碳选择性捕获二氧化碳的潜力，并提供了对相关结构和吸附特性的深入了解。