Nanotechnology Department, School of Advanced Technologies, Iran University of Science and Technology (IUST), Narmak, Tehran, 16846, Iran.
School of Chemical, Petroleum and Gas Engineering, Iran University of Science and Technology (IUST), Narmak, Tehran, 16846, Iran.
Sci Rep. 2022 May 26;12(1):8917. doi: 10.1038/s41598-022-12596-5.
Biomass-derived porous carbons have been considered one of the most effective adsorbents for CO capture, due to their porous structure and high specific surface area. In this study, we successfully synthesized porous carbon from celery biomass and examined the effect of external adsorption parameters including time, temperature, and pressure on CO uptake in experimental and molecular dynamics (MD) simulations. Furthermore, the influence of carbon's surface chemistry (carboxyl and hydroxyl functionalities) and nitrogen type on CO capture were investigated utilizing MD simulations. The results showed that pyridinic nitrogen has a greater tendency to adsorb CO than graphitic. It was found that the simultaneous presence of these two types of nitrogen has a greater effect on the CO sorption than the individual presence of each in the structure. It was also revealed that the addition of carboxyl groups (O=C-OH) to the carbon matrix enhances CO capture by about 10%. Additionally, by increasing the simulation time and the size of the simulation box, the average absolute relative error for simulation results of optimal structure declined to 16%, which is an acceptable value and makes the simulation process reliable to predict adsorption capacity under various conditions.
生物量衍生的多孔碳由于其多孔结构和高比表面积，被认为是 CO 捕获最有效的吸附剂之一。在这项研究中，我们成功地从芹菜生物量中合成了多孔碳，并研究了外部吸附参数（包括时间、温度和压力）对实验和分子动力学（MD）模拟中 CO 吸收的影响。此外，还利用 MD 模拟研究了碳表面化学（羧基和羟基官能团）和氮类型对 CO 捕获的影响。结果表明，吡啶氮比石墨氮更倾向于吸附 CO。研究发现，这两种氮类型的同时存在比结构中单独存在每种氮类型对 CO 吸附的影响更大。还发现，向碳基质中添加羧基（O=C-OH）基团可将 CO 捕获量提高约 10%。此外，通过增加模拟时间和模拟箱的大小，最佳结构的模拟结果的平均绝对相对误差降低到 16%，这是一个可接受的值，使得模拟过程能够可靠地预测各种条件下的吸附能力。
