biostudies-literatureZhang JNational Natural Science Foundation of China7648-7654https://www.ebi.ac.uk/biostudies/studies/S-EPMC8908538biostudies-literatureUnknown7(9)Development of an ethane-selective adsorbent to separate ethane from ethylene is a challenging issue with great significance for ethylene purification. The adsorptive separation technique based on physical adsorption holds a great promise to address this issue. Herein, we report a robust ethane-selective metal-organic framework, Ni(BODC)(TED), and investigate its separation performance on C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>4</sub>. The as-synthesized Ni(BODC)(TED) exhibits excellent water vapor stability and high capacity of C<sub>2</sub>H<sub>6</sub> molecules with an uptake of 3.36 mmol/g at 298 K and 100 kPa, higher than those of many adsorbents reported in recent years. Its C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>4</sub> selectivity predicted by the ideal adsorbed solution theory (IAST) model reaches 1.79. A molecular simulation is applied to unveil the preferential adsorption mechanism of ethane. Calculation shows that five strong C-H···H interactions are formed between C<sub>2</sub>H<sub>6</sub> and the framework of Ni(BODC)(TED), and the isosteric heat of ethane on Ni(BODC)(TED) is 27.02 kJ/mol, higher than that of ethylene, resulting in preferential adsorption of ethane. Ni(BODC)(TED) would become a promising member of the family of ethane-selective materials for the industrial separation of ethane from ethylene.ACS omegaPreferential Adsorption Performance of Ethane in a Robust Nickel-Based Metal-Organic Framework for Separating Ethane from Ethylene.PMC890853821978099Liu HLiu ZLi ZZhang JXu FWang XfalsePreferential Adsorption Performance of Ethane in a Robust Nickel-Based Metal-Organic Framework for Separating Ethane from Ethylene.Development of an ethane-selective adsorbent to separate ethane from ethylene is a challenging issue with great significance for ethylene purification. The adsorptive separation technique based on physical adsorption holds a great promise to address this issue. Herein, we report a robust ethane-selective metal-organic framework, Ni(BODC)(TED), and investigate its separation performance on C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>4</sub>. The as-synthesized Ni(BODC)(TED) exhibits excellent water vapor stability and high capacity of C<sub>2</sub>H<sub>6</sub> molecules with an uptake of 3.36 mmol/g at 298 K and 100 kPa, higher than those of many adsorbents reported in recent years. Its C<sub>2</sub>H<sub>6</sub>/C<sub>2</sub>H<sub>4</sub> selectivity predicted by the ideal adsorbed solution theory (IAST) model reaches 1.79. A molecular simulation is applied to unveil the preferential adsorption mechanism of ethane. Calculation shows that five strong C-H···H interactions are formed between C<sub>2</sub>H<sub>6</sub> and the framework of Ni(BODC)(TED), and the isosteric heat of ethane on Ni(BODC)(TED) is 27.02 kJ/mol, higher than that of ethylene, resulting in preferential adsorption of ethane. Ni(BODC)(TED) would become a promising member of the family of ethane-selective materials for the industrial separation of ethane from ethylene.2022-01-01T00:00:00Z2022 Mar2025-04-19T12:58:56.949Z2025-04-19T12:58:56.949ZS-EPMC89085383528473910.1021/acsomega.1c06309