Issue 9, 2019

Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility

Abstract

Using a simple hard–soft acid–base concept we have deliberately designed gas-specific and pressure dependent porosity into a non-porous solid via coordination flexibility. This creates distinct gate-openings wherein the CO2 molecule opens-up the framework pores by rotating the ligand about the weaker hard-soft bonds (hard–soft gate control). For this, we have studied the CO2 gating behaviour of M(4-PyC)2 (M = Mg, Mn and Cu), which represent metals of varying hardness. A combination of quantum chemical calculations, molecular dynamics and Grand canonical Monte Carlo simulations were performed to examine the gate opening of the isonicotinate ligands in Mg(4-PyC)2. The simulations show that interaction of the CO2 molecules with the isonicotinate ligands at different CO2 loadings can result in pressure-dependent gate opening. Furthermore, the simulated CO2 uptake values calculated using the partially gate-opened structures at different loadings showed good agreement with the experimental uptake values. This provides an effective strategy for designing highly-stable dynamic porous solids employing rigid frameworks.

Graphical abstract: Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility

Supplementary files

Article information

Article type
Communication
Submitted
23 Jan 2019
Accepted
03 Jun 2019
First published
03 Jun 2019

Mater. Horiz., 2019,6, 1883-1891

Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility

S. Nandi, P. De Luna, R. Maity, D. Chakraborty, T. Daff, T. Burns, T. K. Woo and R. Vaidhyanathan, Mater. Horiz., 2019, 6, 1883 DOI: 10.1039/C9MH00133F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements