Graphical abstract<'/> Heteroatom-doped nanoporous carbon derived from MOF-5 for CO_2 capture
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Heteroatom-doped nanoporous carbon derived from MOF-5 for CO_2 capture

机译：源自MOF-5的杂原子掺杂纳米孔碳用于CO_2捕获

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Graphical abstractDisplay OmittedHighlights•Four nanoporous carbons were prepared from MOF-5 template and additional carbon source by carbonization at different temperatures (600–900°C).•The as-obtained sample MUC900 exhibits the highest surface areas (2307m2g−1) and pore volumes (2.54mlg−1).•By changing the carbonization temperature it can finely tune the pore volume of the MUCT, which having a uniform pore size of around 4.0nm.•The detailed interaction mechanism between functional groups and CO2molecules is elucidated.AbstractFour nanoporous carbons (MUCT) were prepared from metal-organic framework (MOF-5) template and additional carbon source (i.e. urea) by carbonization at different temperatures (600–900°C). The results showed that specific surface area of four samples was obtained in the range from 1030 to 2307 m2 g-1. By changing the carbonization temperature it can finely tune the pore volume of the MUCT, which having a uniform pore size of around 4.0 nm. With an increasing carbonization temperature, the micropore surface area of MUCT samples varied slightly, but mesopore surface area increased obviously, which had little influence on carbon dioxide (CO2) adsorption capacity. The as-obtained sample MUC900 exhibited the superior CO2capture capacity of 3.7 mmol g-1at 0°C (1 atm). First principle calculations were conducted on carbon models with various functional groups to distinguish heterogeneity and understand carbon surface chemistry for CO2adsorption. The interaction between CO2and N-containing functional groups is mainly weak Lewis acid-base interaction. On the other hand, the pyrrole and amine groups show exceptional hydrogen-bonding interaction. The hydroxyls promote the interaction between carbon dioxide and functional groups through hydrogen-bonding interactions and electrostatic potentials, thereby increasing CO2capture of MUCT.
机译： 图形摘要 < ce：simple-para>省略显示 突出显示 • 四个纳米多孔碳被由MOF-5模板和其他碳源通过在不同温度（600–900°C）下碳化而制备。 < ce：label>• 样品MUC900的表面积最大（2307m 2 g -1 ）和孔卷（2.54mlg − 1 ）。 • 通过更改碳化温度，它可以微调MUCT的孔体积，该孔的孔径均匀大约4.0nm。 • 阐明了官能团与CO 2 分子之间的详细相互作用机制。 摘要 由金属有机骨架（MOF-5）模板和其他碳源（即碳纳米管）制备了四个纳米孔碳（MUCT）。尿素）在不同温度（600–900°C）下碳化。结果表明，从1030到2307 m 2 g -1 。通过改变碳化温度，可以微调MUCT的孔体积，MUCT的孔体积均匀，约为4.0μnm。随着碳化温度的升高，MUCT样品的微孔表面积变化很小，而中孔表面积却明显增加，对二氧化碳的影响很小（CO 2 ）吸附能力。样品MUC900表现出出色的CO 2 捕获能力，为3.7 mmol g -1 在0°C（1 atm）下。在具有各种官能团的碳模型上进行了第一原理计算，以区分异质性并了解CO 2 吸附的碳表面化学。 CO 2 与含N的官能团之间的相互作用主要是弱的路易斯酸碱相互作用。另一方面，吡咯和胺基显示出异常的氢键相互作用。羟基通过氢键相互作用和静电势促进二氧化碳与官能团之间的相互作用，从而增加MUCT的CO 2 捕获。

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