将 HO 和 EtOH 限制在 MIL-53(Al)-TDC 中以增强 CO 捕获。

Confinement of HO and EtOH to enhance CO capture in MIL-53(Al)-TDC.

机构信息

Laboratorio de Fisicoquímica y Reactividad de Superficies (LaFReS), Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, CU, Del. Coyoacán, 04510, Ciudad de México, Mexico.

出版信息

Dalton Trans. 2018 Jul 17;47(28):9459-9465. doi: 10.1039/c8dt01369a.

DOI:10.1039/c8dt01369a

PMID:29956710

Abstract

EtOH sorption properties were investigated in MIL-53(Al)-TDC and found a strong interaction between EtOH and the MOF material (ΔHads = 69.6 kJ mol-1). CO2 capture was enhanced upon confining small amounts of H2O. Upon confining small amounts of EtOH however, the CO2 uptake was not improved. The difference in CO2 uptake with EtOH and H2O was rationalised using computational calculations. The analysis of the quantum theory of atoms in molecules (QTAIM) showed a covalent interaction between a MOF model and confined molecules (EtOH and H2O), and no difference in the hydrogen bonds between confined molecules and CO2.

摘要

研究了 MIL-53(Al)-TDC 对乙醇的吸附性能，发现乙醇与 MOF 材料之间存在强烈相互作用（ΔHads = 69.6 kJ mol-1）。少量水的存在增强了 CO2 的捕获。然而，当少量乙醇存在时，CO2 的吸收并没有得到改善。使用计算计算对乙醇和水的 CO2 吸收的差异进行了合理化解释。原子在分子中的量子理论（QTAIM）的分析表明，MOF 模型与被限制分子（乙醇和水）之间存在共价相互作用，并且被限制分子与 CO2 之间的氢键没有差异。