A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal–Organic Framework DUT-8(Ni)

Melix P, Paesani F, Heine T (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Advanced Theory and Simulations John Wiley && Sons Ltd

Book Volume: 2

Article Number: 1900098

Journal Issue: 11

DOI: 10.1002/adts.201900098

Abstract

Flexible metal–organic Frameworks (MOFs) are an interesting class of materials due to their diverse properties. One representative of this class is the layered-pillar MOF DUT-8(Ni). This MOF consists of Ni2 paddle wheels interconnected by naphthalene dicarboxylate linkers and dabco pillars (Ni2(ndc)2(dabco), ndc = 2,6-naphthalene–dicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane). DUT-8(Ni) undergoes a volume change of over 140% upon adsorption of guest molecules. Herein, a ligand field molecular mechanics (LFMM) study of the CO2-induced flexibility of DUT-8(Ni) is presented. LFMM is able to reproduce experimental and DFT structural features as well as properties that require large simulation cells. It is shown that the transformation energy from a closed to open state of the MOF is overcompensated fivefold by the host–guest interactions. Structural characteristics of the MOF explain the shape of the energy profile at different loading states and provide useful insights to the interpretation of previous experimental results.

Involved external institutions

Technische Universität Dresden

Germany (DE) University of California, San Diego

United States (USA) (US)

How to cite

APA:

Melix, P., Paesani, F., & Heine, T. (2019). A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal–Organic Framework DUT-8(Ni). Advanced Theory and Simulations, 2(11). https://doi.org/10.1002/adts.201900098

MLA:

Melix, Patrick, Francesco Paesani, and Thomas Heine. "A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal–Organic Framework DUT-8(Ni)." Advanced Theory and Simulations 2.11 (2019).

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