# Evaluating the Performance of a Microporous Ti Bisphosphonate MOF for Postcombustion Carbon Capture by Vacuum Pressure Swing Adsorption

## TL;DR

A study evaluates a titanium-based material for capturing carbon dioxide after combustion, showing it could be effective for real-world carbon capture.

## Contribution

The study demonstrates the viability of MIL-91(Ti) for CO2 capture through both simulations and experiments, highlighting its energy efficiency and productivity.

## Key findings

- MIL-91(Ti) achieved a minimum energy consumption of 1.03 MJ/kg for CO2 capture.
- The MOF showed a maximum productivity of 0.61 mol/m3 under experimental conditions.
- Simulation results overestimated energy consumption compared to experimental data.

## Abstract

A multiscale study was carried out to evaluate the microporous
-Ti-bisphosphonate MIL-91­(Ti) sorbent for postcombustion CO2 capture in industrially relevant conditions. The process performance
of the MOF was first assessed by using molecular simulated adsorption
isotherms, which predicted an energy consumption of 1.65 MJ/kg and
a productivity value of 0.42 mol/m3. Subsequently, this
Ti-MOF was characterized using several complementary experimental
techniques, and the characterization data were supplied to a process
simulator to assess energy consumption and productivity values for
95% purity and 90% recovery targets. The experimental adsorption isotherms
resulted in a better process performance, with a minimum energy consumption
of 1.03 MJ/kg and a maximum productivity of 0.61 mol/m3. Such a discrepancy is likely to be due to the use of a generic
force field that does not accurately capture host–guest intermolecular
interactions in a highly confined environment of ultramicroporous
MOFs like MIL-91. However, the lower energy consumption and higher
productivity of this MOF, which are both desirable outcomes for CO2 capture processes, suggest the viability of MIL-91­(Ti) for
implications in real CCS applications.