# Mechanical Stability and Binder Interaction in MOF Composites: An Integrated Experimental and DFT Study

## TL;DR

This study combines experiments and simulations to understand how binders interact with MOF materials, affecting their mechanical stability.

## Contribution

The integration of experimental and DFT methods reveals how binder-MOF interactions influence mechanical stability.

## Key findings

- Crush strength correlates with MC adsorption energy on MOF surfaces.
- MC/HKUST and MC/ZIF-8 composites show stronger interactions and higher thermal stability.
- Weaker interactions in MC/UiO-66(Zr) and MC/MIL-53(Al)-TDC lead to lower mechanical resistance.

## Abstract

An integrated study
combining experimental methods and DFT simulations
was undertaken to investigate the binder/MOF composites. The findings
demonstrate a strong correlation between the crush strength and surface
adsorption energy of methylcellulose (MC) on HKUST, ZIF-8, UiO-66­(Zr),
and MIL-53­(Al)-TDC surfaces. Experimental thermogravimetric data and
compressive strength measurements, combined with simulated adsorption
energies, bond distances, and charge distributions, supported this
relationship. DFT calculations of adsorption energy and structural
analysis showed that MC/HKUST and MC/ZIF-8 composites exhibit stronger
interactions with MC, consistent with their higher mechanical strength
at higher temperatures. In contrast, MC/UiO-66­(Zr) and MC/MIL-53­(Al)-TDC
presented weaker interactions and lower resistance under thermal stress.
This study demonstrates that computational methods, when integrated
with experimental techniques, can offer valuable insights into the
design of mechanically stable binder/MOF composites.