Highly Selective CO2 Capture by Small Pore Scandium-Based Metal鈥揙rganic Frameworks

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• 作者：Renjith S. Pillai ; Virginie Benoit ; Angelica Orsi ; Philip L. Llewellyn ; Paul A. Wright ; Guillaume Maurin
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：October 15, 2015
• 年：2015
• 卷：119
• 期：41
• 页码：23592-23598
• 全文大小：396K
• ISSN：1932-7455

文摘

The selective CO₂ adsorption performance of a series of functionalized small pore scandium terephthalate MOFs was explored by quantum and force-field-based molecular simulations. The NO₂ derivative was predicted to be highly selective for CO₂ over N₂ and CH₄, outperforming most of the MOFs as well as other classes of porous solids reported so far. The potential of this solid for physisorption based-applications was further confirmed by (i) an adsorbent performance indicator (API) which exceeds that previously evaluated for many MOFs, (ii) an easy regeneration under mild condition as revealed by high-throughput manometric adsorption experiments although a relatively high CO₂ adsorption enthalpy was confirmed by microcalorimetry, and (iii) a good stability under moisture.