Department of Chemistry , Indian Institute of Science Education and Research , Dr. Homi Bhabha Rd. , Pashan, Pune , 411008 , India.
Centre for Energy Science , Indian Institute of Science Education and Research , Dr. Homi Bhabha Rd. , Pashan, Pune , 411008 , India.
Inorg Chem. 2018 May 7;57(9):5267-5272. doi: 10.1021/acs.inorgchem.8b00304. Epub 2018 Apr 24.
Here, we present a new ultramicroporous Cu paddlewheel based MOF. This ultramicroporous MOF has most of the features such as porosity (BET surface area = 945 m/g), CO capacity (3.5 mmol/g at ambient temperature and pressure), CO/N selectivity (sCO/N = 250), and fast CO diffusion kinetics ( D = 2.25 × 10 m/s), comparable to some of the other high-performing ultramicroporous MOFs, with strong binding sites. Typically, such MOFs exhibit strong CO-framework interactions (evidenced from a heat of adsorption ≥ 38 kJ/mol). However, the MOF explained here, despite having channels lined by the amine and the open-metal sites, possesses only a moderate CO-framework interaction (HOA = 26 kJ/mol). Using periodic DFT, we have probed this counterintuitive observation.
在这里，我们提出了一种新的基于超微孔 Cu 桨轮的 MOF。这种超微孔 MOF 具有大多数特征，如孔隙率（BET 表面积=945m/g）、CO 容量（在环境温度和压力下为 3.5mmol/g）、CO/N 选择性（sCO/N=250）和快速 CO 扩散动力学（D=2.25×10 m/s），与一些其他高性能的超微孔 MOF 相当，且具有较强的结合位点。通常情况下，这类 MOF 表现出较强的 CO-骨架相互作用（从吸附热≥38kJ/mol 中可以看出）。然而，本文所解释的 MOF，尽管其通道由胺和开放金属位点组成，但只具有中等强度的 CO-骨架相互作用（HOA=26kJ/mol）。通过周期性 DFT，我们对这一反直觉的观察进行了探究。
