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Li-modified nanoporous carbons for high-performance adsorption and separation of CO2 over N2: A combined DFT and GCMC computational study
Journal of CO2 Utilization ( IF 7.7 ) Pub Date : 2018-06-26 , DOI: 10.1016/j.jcou.2018.06.017
Xuefeng Liu , Shuxian Wei , Sainan Zhou , Zhonghua Wu , Maohai Wang , Zhaojie Wang , Jiahui Wang , Xiaoqing Lu

We reported the construction and analysis of nanoporous carbons (NPCs) modified with 1, 2, 4 physical and 2, 4, 6 chemical Li dopants by using density functional theory and grand canonical Monte Carlo simulations. We found that Li-modified NPCs created conducive environments for CO2 adsorption and separation over N2, and chemical doping was superior to physical doping at the same doping number of Li. By calculating, we found that adsorption capacity and separation were determined according to the synergistic effect of pore characteristics, doping method, and quantity of Li. The saturated adsorption of CO2 follows the sequence Chem_6Li > Chem_4Li > Chem_2Li ≈ Phys_2Li > Phys_4Li > Phys_1Li > NPC. Among Li-modified NPCs at 298 K and dynamic equilibrium state, Chem_6Li exhibited the best CO2 adsorption capacity of ∼35 and selectivity of ∼200 over N2 with CO2/N2 ratios of 50:50 and 15:85. Our calculation results highlighted the potential of Li doping as an excellent candidate for improving NPCs in carbon capture and separation.



中文翻译:

李改性的纳米多孔碳的高性能吸附和CO分离2在N 2:一种组合DFT和GCMC计算研究

我们报告了使用密度泛函理论和经典的蒙特卡洛模拟方法,对经1、2、4物理和2、4、6化学Li掺杂剂修饰的纳米孔碳(NPC)的构建和分析。我们发现,Li修饰的NPC为N 2上的CO 2吸附和分离创造了有利的环境,并且在相同的Li掺杂量下,化学掺杂优于物理掺杂。通过计算,我们发现吸附容量和分离是根据孔隙特性,掺杂方法和锂含量的协同效应确定的。CO 2的饱和吸附遵循以下顺序Chem_6Li> Chem_4Li> Chem_2Li≈Phys_2Li> Phys_4Li> Phys_1Li> NPC。在298 K且处于动态平衡状态的Li改性NPC中,Chem_6Li的最佳CO 2吸附容量为〜35,对N 2的选择性为〜200 ,CO 2 / N 2的比例为50:50和15:85。我们的计算结果突显了Li掺杂作为改善NPC碳捕获和分离方面极好的候选者的潜力。

更新日期:2018-06-26
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