Selective adsorption of CO2 by Hex-star phosphorene from natural gas: Combining molecular simulation and real adsorbed solution theory
Selective adsorption of CO2 by Hex-star phosphorene from natural gas: Combining molecular simulation and real adsorbed solution theory
复制标题
六角星磷烯选择性吸附天然气中的CO2：分子模拟与真实吸附溶液理论相结合
DOI：
10.1016/j.ces.2020.116283
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发表时间：
2021
影响因子：
4.7
通讯作者：
Yayun Zhang
中科院分区：
文献类型：
--
作者：
Guangping Lei;Qibin Li;Hantao Liu;Yayun Zhang
采用分子模拟和实际吸附溶液理论（RAST）相结合的方法研究了多层六星膦烯（HP）对天然气中co2的脱除性能。在300 K条件下，研究了吸附剂中压力（0.01 ~ 3.0 MPa）、体积气体中co2的摩尔分数（0.05、0.1、0.2、0.3、0.4）和预吸附含水量（0.0 ~ 9.9 mmol g−1）的影响。RAST预测的co2和ch4吸附等温线与模拟数据吻合较好。吸附选择性计算表明，多层HP在高压、高co2浓度条件下具有良好的分离性能。同时，在较低的co2浓度下，由于筛分效应和co2与水分子之间的相互作用较强，在不影响co2负载的情况下，预吸附部分水分子可显著提高多层HP的co2选择性。这项工作表明，HP可以作为一种有前途的天然气净化材料。
The performances of multilayer Hex-star phosphorene (HP) for the CO2removal from natural gas were investigated by molecular simulation combined with real adsorbed solution theory (RAST). The influences of pressure (0.01–3.0 MPa), molar fraction of CO2in bulk gas (0.05, 0.1, 0.2, 0.3, 0.4) and pre-adsorbed water content (0.0–9.9 mmol g−1) in adsorbents were thoroughly discussed at 300 K. The adsorption isotherms of both CO2and CH4predicted by RAST agree well with the simulation data. The adsorption selectivity calculations indicate that the multilayer HP exhibits an excellent separation performance under high pressure and high CO2concentration. Meanwhile, under the low CO2concentration, resulting from the sieving effect and stronger interactions between CO2and water molecules, the CO2selectivity can be significantly improved without impact of CO2loading by pre-adsorbing some water molecules in the multilayer HP. This work suggests that the HP can act as a promising material for natural gas purification.