Mechanical Stability and Binder Interaction in MOF Composites: An Integrated Experimental and DFT Study
Flávia H. Silva, Mateus A. M. Paiva, Inna M. Nangoi, Maria Eduarda T. Lima, Talita V. F. da Silva, Leonã S. Flores, Raphael B. Menezes, Charlane C. Corrêa, Alexandre A. Leitão
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.
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…
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Taxonomy
TopicsMagnesium Oxide Properties and Applications · Concrete and Cement Materials Research · Metal-Organic Frameworks: Synthesis and Applications