Parkes Marie V, Greathouse Jeffery A, Hart David B, Gallis Dorina F Sava, Nenoff Tina M
Geochemistry Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-0754, USA.
Nanoscale Sciences Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-1415, USA.
Phys Chem Chem Phys. 2016 Apr 28;18(16):11528-38. doi: 10.1039/c6cp00768f.
The separation of oxygen from nitrogen using metal-organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O2 on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O2 and N2 in the M2(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. This unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF.
利用金属有机框架材料（MOF）从氮气中分离氧气，对于工业规模生产纯氧的变压吸附过程具有重大意义。本研究首次使用从头算分子动力学（AIMD）模拟，来研究具有配位不饱和金属中心的M2(dobdc)（M = Cr、Mn、Fe）MOF系列中O2和N2的纯气体吸附和竞争气体吸附。探究了金属、温度和气体组成的影响。AIMD的这种独特应用使我们能够详细研究吸附/解吸过程，并可视化多个客体竞争性结合到MOF配位不饱和金属位点的过程。
