Interlayer Interactions and Macroscopic Property Calculations of Squaric-Acid-Linked Zwitterionic Covalent Organic Frameworks: Structures, Photocatalytic Carrier Transport, and a DFT Study.

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Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

2 authors.

Gaojie YanHebei Key Laboratory of Functional Polymers, Department of Polymer Materials and Engineering, Hebei University of Technology, Tianjin 300401, China.

Xiaojie ZhangHebei Key Laboratory of Functional Polymers, Department of Polymer Materials and Engineering, Hebei University of Technology, Tianjin 300401, China.ORCID 0000-0002-8204-4845

Funding

the China Central Government Guide the Development of Local Science and Technology Special Funds 226Z1202Gthe Natural Science Foundation of Hebei Province B2020202042, B2023202063

6 · The paper itself

Abstract

Squaric-acid-linked zwitterionic covalent organic frameworks (Z-COFs), assembled through interlayer interactions, are emerging as potential materials in the field of photocatalysis. However, the study of their interlayer interactions has been largely overlooked. To address this, this work systematically calculated interlayer interactions via density functional theory (DFT) and analyzed the differences in interlayer interactions of different structures of Z-COFs through interlayer slippage, planarity, and an independent gradient model based on the Hirshfeld partition (IGMH). Furthermore, it revealed the relationship between the interactions and the macroscopic photocatalytic carrier transport performance of the material. The results indicated that both preventing interlayer slippage and enhancing planarity can enhance the interlayer interactions of Z-COFs, thereby improving their macroscopic carrier transport performance in photocatalysis.

Indexed as

density functional theorymacroscopic carrier transportphotocatalytic materialsweak interactionszwitterionic covalent organic frameworks

Identifiers

PMID38930807

DOI10.3390/molecules29122739

PMCPMC11207002

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.