Research on CO2 Adsorption Properties and Charge Transfer Mechanism of Microporous Crystal Structures Based on Ti Atom Hybridization
Abundant compounds with different pore sizes can be synthesized by modifying the metal sites or inorganic pillar of SIFSIX hybrid microporous materials.The mechanism of the influence of TiF62-pillar on the adsorption and charge transfer characteristic of CO2 is still insufficient.In this study,TiFSIX-3-Fe and TiFSIX-3-Zn are constructed.The adsorption and charge transfer characteristic of CO2 in TiFSIX-3-M(TiF62-is inorganic pillar,M is metal atom,M=Fe,Zn)was analyzed by DFT.The adsorption sites,band structure,adsorption energy,differential charge density and Mulliken population were calculated.The results show that:TiFSIX-3-Fe and TiFSIX-3-Zn have smaller volume,which are 1.26xl05 nm3 and 1.22xl05 nm3,respectively.The addition of Ti atom improves the band structure of TiFSIX-3-Fe but has no obvious effect on Zn.The highest adsorption energy are-0.356 eV and-0.361 eV,respectively.The differential charge density indicates that the charge transfer is from F atom to C atom.Combined with Mulliken's population,the charge transfer quantity increases to 0.072 e and 0.075 e,respectively.The addition of Ti atom significantly enhances the adsorption energy and charge transfer characteristics of CO2.This work provides theoretical guidance for the development of hybrid microporous materials with high CO2 capture characteristic.
CO2 adsorptionTi atom dopingcharge transfer characteristicsDFT
NETL
NSTL
万方数据
维普
