Temperature-Dependent CO₂ Capture in a Zr–Ni–Mn Trimetallic Metal–Organic Framework: An Integrated Sorption and Molecular Dynamics Study.

This study investigates the temperature-dependent CO₂ adsorption behaviour of a trimetallic Zr–Ni–Mn–BDC metal–organic framework through a combined experimental and molecular dynamics approach. Structural and textural characterisation confirms a predominantly microporous framework with moderate surface area and pore dimensions suitable for CO₂ confinement. Adsorption measurements demonstrate a decrease in CO₂ uptake with increasing temperature, consistent with physisorption as supported by calculated isosteric heat values. Molecular dynamics simulations further elucidate the microscopic behaviour, revealing non-uniform CO₂ distribution and enhanced molecular mobility at higher temperatures. Within the limitations of a fixed loading and neutral framework model, the computational findings qualitatively support the experimental observations, providing insight into the interplay between pore structure and CO₂ retention.