AI Article Synopsis
- The arrangement of dipoles influences the electronic structure of surfaces and interfaces, leading to exploration of how polar units can affect the electronic properties of nanoscale pores.
- State-of-the-art density-functional theory calculations show that modifying the pore walls of covalent organic frameworks (COFs) with polar entities significantly alters the electrostatic energy inside the pores.
- This modification can impact important processes like charge separation in COF heterojunctions, redox reactions in COF electrodes, and (photo)catalysis.
Article Abstract
It is well established that the collective action of assemblies of dipoles determines the electronic structure of surfaces and interfaces. This raises the question, to what extent the controlled arrangement of polar units can be used to also tune the electronic properties of the inner surfaces of materials with nanoscale pores. In the present contribution, state-of-the-art density-functional theory calculations are used to show for the prototypical case of covalent organic frameworks (COFs) that this is indeed possible. Decorating pore walls with assemblies of polar entities bonded to the building blocks of the COF layers triggers a massive change of the electrostatic energy within the pores. This, inevitably, also changes the relative alignment between electronic states in the framework and in guest molecules and is expected to have significant impacts on charge separation in COF heterojunctions, on redox reactions in COFs-based electrodes, and on (photo)catalysis.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10141416 | PMC |
| http://dx.doi.org/10.1021/acs.nanolett.3c00722 | DOI Listing |
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