Design of conjugated microporous polymer nanotubes for efficient benzene molecular adsorptions

Abstract

Single‐walled conjugated microporous polymer (CMP) nanotubes containing alternative phenylene and ethynylene units were described computationally for the first time in this work. The electronic structures and adsorption properties were studied by the density‐functional tight‐binding method augmented with a van der Waals dispersion term. Our calculations show that the morphology of CMP influences the benzene‐adsorption performance significantly. The tubes show smaller binding energies to benzene molecule than the film counterparts, consistent with the observation of low adsorption capacities of tubular materials in our experiments. Enlarging the linker or adding substituents in the node can both reduce the tube's band gap. The introduction of OH or NH2 substituents in the tube node increases the binding strength between the adsorbent and the adsorbate, which is energetically favorable to enhance the adsorption capacity. Our results are expected to provide theoretical insights into the rational design of novel CMP nanotubes with improved adsorption capacities for organics.

An Appraisal for Providing Charge Transfer (CT) Through Synthetic Porous Frameworks for their Semiconductor Applications

“…Consequently, the energy-based adsorption capacity was enhanced, thereby promoting improved adsorption performance. [199] In another research, Xu et al utilized a spinpolarized DFT approach to design a new 2D-CMP composed of thiophene chains and porphyrin units. They added several metal atoms (Fe, Mg, Mn, and Cu) to the porphyrin ring center to increase its capacity to reduce CO 2 .…”

“…Consequently, the energy‐based adsorption capacity was enhanced, thereby promoting improved adsorption performance. [ 199 ] In another research, Xu et al. utilized a spin‐polarized DFT approach to design a new 2D‐CMP composed of thiophene chains and porphyrin units.…”

Nanoarchitectured Conjugated Microporous Polymers: State of the Art Synthetic Strategies and Opportunities for Adsorption Science

“…Generally, hydrophobic CMPs have a better adsorption power on VOCs under wet conditions. In 2018, Fan et al 151 introduced two hydrophilic groups (−OH and −NH 2 ) into the tubular CMPs and found that the introduction of these two hydrophilic groups improved the adsorption capacity of the tubular CMPs for benzene molecules. The reason is that the introduction of these two functional groups reduces the hydrophobicity of the material and enhances the binding energy between tubular CMPs and benzene molecules.…”