期刊
NANO LETTERS
卷 23, 期 8, 页码 3558-3564出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.3c00722
关键词
covalent organic framework; metal organic framework; collective electrostatics; level alignment; electronic structure; density-functional theory
Decorating pore walls of covalent organic frameworks (COFs) with assemblies of polar entities can tune the electronic properties of the inner surfaces. This modification changes the electrostatic energy within the pores, affecting charge separation, redox reactions, and catalysis in COF heterojunctions.
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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