Abstract The Mg Al, Ca Al, Zn Al and Mg Fe layered double hydroxides intercalated by sodium dodecyl sulfate was prepared by a co-precipitation method. These materials were characterized by elemental analysis, Powder X-ray diffraction (XRD) and N2 physical adsorption and desorption. Adsorption of CO2 on the samples was investigated by thermogravimetric analysis at 30 °C under 1 bar. The samples had a CO2 adsorption capacity in the range of 0.35–0.58 mmol/g. Ca Al layered double hydroxide intercalated by sodium dodecyl sulfate (SDS) had the highest CO2 adsorption capacity. The layered structures were analyzed by using quantum chemical calculation methods. The simulation results showed that CO2 adsorption capacity was correlated to the ELUMO and the density of Lowest Unoccupied Molecular Orbital (LUMO). The higher ELUMO and density of LUMO orbitals promoted the formation of O-H…O hydrogen bonds, which leaded to the higher CO2 adsorption capacity.

中文翻译：

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阴离子表面活性剂插层层状双氢氧化物吸附CO2的计算和实验研究

摘要 采用共沉淀法制备了十二烷基硫酸钠插层Mg Al、Ca Al、Zn Al和Mg Fe层状双氢氧化物。这些材料通过元素分析、粉末 X 射线衍射 (XRD) 和 N2 物理吸附和解吸进行了表征。CO2 在样品上的吸附通过热重分析在 30 °C 和 1 bar 下进行研究。样品的 CO2 吸附容量在 0.35-0.58 mmol/g 范围内。十二烷基硫酸钠 (SDS) 插层的 Ca Al 层状双氢氧化物具有最高的 CO2 吸附能力。采用量子化学计算方法对层状结构进行了分析。模拟结果表明，CO2 吸附能力与 ELUMO 和最低未占分子轨道 (LUMO) 的密度相关。