Modelling of porous metal-organic framework (MOF) materials used in catalysis

Abstract

<jats:p>This paper presents a review of modern modelling of porous materials such as metal-organic frameworks used in catalysis. The authors’ own research approach using the nano-design of metal-organic frameworks is included in this review.</jats:p>

Topological analysis and control of post-synthetic metalation sites in Zr-based metal–organic frameworks

“…[1][2][3][4] Different topologies result in distinct pore shapes and sizes that can significantly impact guest adsorption and selectivity of the MOF toward particular adsorbates. 5 Similarly, topology can determine substrate and product diffusion rates and thereby catalytic properties. 6,7 Despite extensive research on the reticulation of MOFs and the development of the secondary building block (SBU) approach [7][8][9] to MOF design, with the exception of highly connected SBUs, 10 predicting MOF structures remains a challenge as multiple net topologies exist for a given combination of metal node and link geometries.…”

Advances in Functional Metal‐Organic Frameworks Based On‐Demand Drug Delivery Systems for Tumor Therapeutics

“…Industrial applications of MOFs, which include applications in catalysis, nonlinear optics, gas storage (employing highly porous MOFs), and separations, have increased the number of possible biomedical applications. [ 28–31 ] For tumor therapy, nanoscale MOFs exhibiting passive targeting have received a great deal of attention in drug delivery systems (DDSs) due to their specific intrinsic and extrinsic properties. For example, not only are high porosity and surface area advantageous for improving drug loading efficiency, but characteristics such as good tenability, good biocompatibility, solubility in water, and biodegradability can also enhance bioavailability.…”