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首页> 外文期刊>The Journal of Chemical Physics >A grand canonical Monte Carlo study of SO2 capture using functionalized bilayer graphene nanoribbons
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A grand canonical Monte Carlo study of SO2 capture using functionalized bilayer graphene nanoribbons

机译：使用官能化双层石墨烯纳米的大规范蒙特卡罗研究SO2捕获

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Grand canonical Monte Carlo (GCMC) simulation is used to study the adsorption of pure SO2 using a functionalized bilayer graphene nanoribbon (GNR) at 303 K. The functional groups considered in this work are OH, COOH, NH2, NO2, and CH3. The mole percent of functionalization considered in this work is in the range of 3.125%-6.25%. GCMC simulation is further used to study the selective adsorption of SO2 from binary and ternary mixtures of SO2, CO2, and N-2, of variable composition using the functionalized bilayer graphene nanoribbon at 303 K. This study shows that the adsorption and selectivity of SO2 increase after the functionalization of the nanoribbon compared to the hydrogen terminated nanoribbon. The order of adsorption capacity and selectivity of the functionalized nanoribbon is found to follow the order COOH > NO2 > NH2 > CH3 > OH > H. The selectivity of SO2 is found to be maximum at a pressure less than 0.2 bar. Furthermore, SO2 selectivity and adsorption capacity decrease with increase in the molar ratio of SO2/N-2 mixture from 1: 1 to 1: 9. In the case of ternary mixture of SO2, CO2, N-2, having compositions of 0.05, 0.15, 0.8, the selectivity of SO2 over N-2 is higher than that of CO2 over N-2. The maximum selectivity of SO2 over CO2 is observed for the COOH functionalized GNR followed by NO2 and other functionalized GNRs. Published by AIP Publishing.
机译：Grand Cononical Monte Carlo（GCMC）模拟用于在303K下使用官能化双层石墨烯纳米纳米（GNR）来研究纯SO2的吸附。在该工作中考虑的官能团是OH，COOH，NH2，NO2和CH3。本工作中考虑的摩尔百分比范围为3.125％-6.25％。 GCMC仿真还用于研究使用官能化双层石墨烯纳米在303K的可变组合物的二元和三元混合物的选择性吸附来自SO2，CO2和N-2的二元组合物。该研究表明SO2的吸附和选择性与氢封端纳米粘面包相比，纳米孔官能化后增加。发现官能化纳米孔的吸附容量和选择性的顺序遵循顺序COOH> NO 2> NH 2> NH 3> OH> H. SO2的选择性被发现最大在小于0.2巴的压力下。此外，SO2选择性和吸附容量随着SO2 / N-2混合物的摩尔比从1：1至1的摩尔比的增加而降低。在SO2，CO 2，N-2的三元混合物的情况下，具有0.05的组合物， 0.15,0.8，SO2在N-2上的选择性高于N-2的CO 2的选择性。对于CoOH官能化GNR，然后是NO 2和其它官能化GNRS，观察到SO2上的最大选择性。通过AIP发布发布。

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