近日，课题组博士生刘森论文“Effect of pore chemistry regulations on CO₂ capture efficiency: Charge transfer between anchored first-row transition open metal sites and frameworks”被Separation and Purification Technology（2023年中科院SCI期刊一区TOP期刊，IF=8.1）接收！

Abstract：

Deteriorating atmospheric environmental issues have spurred the innovation of carbon capture and storage (CCS) technologies to mitigate the greenhouse effect. Developing high-performance adsorbents is a prerequisite in CCS processes. Herein, a series of metal–organic frameworks (MOFs), MFU-M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn), were constructed by anchoring first row transition metals as open metal sites (OMSs) in MFU-4l-Li. Density function theory (DFT) and grand canonical Monte Carlo (GCMC) simulations were employed to explore the effect of pore chemistry regulations on CO₂ adsorption performance in MFU-Ms. Results highlight that MFU-Sc displayed outstanding CO₂ adsorption capacity of 15.57 mmol g^-1, followed by MFU-Ti (14.21 mmol g^-1) and MFU-V (10.70 mmol g^-1) at 298 K and 1.0 bar. Isothermal adsorption heat, van der Waals/Coulomb interactions, and gas distribution are analyzed to illustrate the effects of pore chemistry regulation. A high degree of similarity is observed in the variation of Coulomb interaction and CO₂ capture capacity. Furthermore, a high correlation coefficient of 0.976 was identified between CO₂ capture capacity and charge transfer of OMS-framework, underscoring the pivotal role of charge transfer of OMS-framework in pore chemistry regulations.

https://doi.org/10.1016/j.seppur.2024.130099