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Enhancement of CO2 Adsorption in Magnesium Alkoxide IRMOF-10
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2015-09-16 00:00:00 , DOI: 10.1021/acs.jpcc.5b05294 Taxiarchis Stergiannakos 1 , Emmanuel Klontzas 1 , Emmanuel Tylianakis 1 , George E. Froudakis 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2015-09-16 00:00:00 , DOI: 10.1021/acs.jpcc.5b05294 Taxiarchis Stergiannakos 1 , Emmanuel Klontzas 1 , Emmanuel Tylianakis 1 , George E. Froudakis 1
Affiliation
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Ab initio calculations and GCMC simulations were performed in order to study the CO2 adsorption from Mg modified IRMOF-10. The Mg cations were introduced in the linker of IRMOF-10 by creating Mg alkoxide groups. Accurate MP2 calculations on the Mg alkoxide linker showed that up to 4 CO2 molecules can simultaneously interact with the Mg atom of the alkoxide group. The average interaction energy ranged from −14.2 to −8.9 kcal·mol–1 for one to four interacting CO2. GCMC simulations were also employed using a modified LJ potential in order to predict the excess CO2 adsorption isotherms at 300 K and up to 40 bar. The predicted isotherms showed a clear enhancement of the CO2 uptake when one or two Mg alkoxide groups were introduced per linker with respect to the unmodified IRMOF-10. This enhancement was more pronounced at low pressures. At 10 bar, the volumetric capacity became 5 or 7 times larger than in the case of the unmodified IRMOF-10 by introducing 1 or 2 Mg alkoxide groups, respectively. Based on this significant enhancement, we propose the Mg functionalization as a general strategy for improving the CO2 storage capacity in MOFs and similar materials.
中文翻译：
增强醇镁IRMOF-10中CO 2的吸附
为了研究Mg改性IRMOF-10对CO 2的吸附，进行了从头算和GCMC模拟。通过产生Mg醇盐基团将Mg阳离子引入IRMOF-10的接头中。在Mg醇盐连接基上的精确MP2计算表明，最多4个CO 2分子可以同时与醇盐基团的Mg原子相互作用。一到四个相互作用的CO 2的平均相互作用能在-14.2至-8.9 kcal·mol –1的范围内。为了预测300 K和最高40 bar时过量的CO 2吸附等温线，还使用了改良的LJ电势进行GCMC模拟。预测的等温线表明CO 2明显增加相对于未修饰的IRMOF-10，当每个连接基引入一个或两个Mg醇盐基团时，其吸收。这种增强在低压下更为明显。在10巴下，通过分别引入1或2Mg的醇盐基团，体积容量比未改性的IRMOF-10的情况大5或7倍。基于这一显着增强，我们建议将Mg功能化作为提高MOF和类似材料中CO 2储存容量的一般策略。
更新日期：2015-09-16
中文翻译：
增强醇镁IRMOF-10中CO 2的吸附
为了研究Mg改性IRMOF-10对CO 2的吸附，进行了从头算和GCMC模拟。通过产生Mg醇盐基团将Mg阳离子引入IRMOF-10的接头中。在Mg醇盐连接基上的精确MP2计算表明，最多4个CO 2分子可以同时与醇盐基团的Mg原子相互作用。一到四个相互作用的CO 2的平均相互作用能在-14.2至-8.9 kcal·mol –1的范围内。为了预测300 K和最高40 bar时过量的CO 2吸附等温线，还使用了改良的LJ电势进行GCMC模拟。预测的等温线表明CO 2明显增加相对于未修饰的IRMOF-10，当每个连接基引入一个或两个Mg醇盐基团时，其吸收。这种增强在低压下更为明显。在10巴下，通过分别引入1或2Mg的醇盐基团，体积容量比未改性的IRMOF-10的情况大5或7倍。基于这一显着增强，我们建议将Mg功能化作为提高MOF和类似材料中CO 2储存容量的一般策略。
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