Related Experiment Video
Updated: Apr 23, 2026
06:53
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
2.5K
Ion-Electron Coupling-Driven Redox Behavior in Metal-Organic Frameworks
A Avilés1, M Ghotbi2, A J Ferguson3
1Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, United States.
Journal of the American Chemical Society
|April 21, 2026
Summary
Charge transport in redox-active metal-organic frameworks (MOFs) occurs via hopping between linker sites, not band-like states. This finding offers a framework for developing advanced electronic devices like those used in neuromorphic computing.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Background:
- Redox-active metal-organic frameworks (MOFs) are investigated as potential electronic transport materials.
- The precise mechanisms governing conductivity in these MOFs are not fully understood.
Purpose of the Study:
- To elucidate the microscopic origins of charge transport in a specific Zn(pyrazole-naphthalene diimide (NDI)) MOF.
- To establish a theoretical framework for understanding redox conductivity in MOFs for applications in neuromorphic computing.
Main Methods:
- Ab initio molecular dynamics simulations.
- Electronic structure analysis.
- Density-of-states calculations.
Main Results:
- Charge transport is dominated by redox hopping between discrete linker sites, not delocalized band states.
- Electron accumulation is sequential and site-selective, involving NDI core and pyrazole N atoms.
- Zn nodes play a structural role and remain redox-inactive.
- A cooperative ion-electron transport regime with a low free energy barrier was identified.
Conclusions:
- The conductivity mechanism in Zn(pyrazole-NDI) MOFs is linker-centered redox hopping.
- This understanding provides a theoretical basis for designing MOFs for neuromorphic computing and other electronic applications.
More Related Videos
Related Concept Videos
02:51Metal-Ligand Bonds
19.2K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
19.2K
01:23Redox Equilibria: Overview
1.3K
A reduction-oxidation reaction is commonly called a redox reaction. In a redox reaction, electrons are transferred from one species to another rather than being shared between or among atoms. The reducing agent or reductant is the species that loses electrons and gets oxidized in the process. The species that gains electrons and gets reduced in the process is the oxidizing agent or oxidant. Redox reactions are represented as two separate equations called half-reactions, where one equation...
1.3K
02:58Crystal Field Theory - Octahedral Complexes
28.4K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.4K
03:02Colors and Magnetism
12.0K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
12.0K
01:19Oxidation and Reduction of Organic Molecules
8.0K
Energy production within a cell involves many coordinated chemical pathways. Most of these pathways are combinations of oxidation and reduction reactions, which occur at the same time. An oxidation reaction strips an electron from an atom in a compound, and the addition of this electron to another compound is a reduction reaction. Because oxidation and reduction usually occur together, these pairs of reactions are called redox reactions.
The removal of an electron from a molecule, results in a...
The removal of an electron from a molecule, results in a...
8.0K
02:58Balancing Redox Equations
48.0K
Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
48.0K