Direct Imaging of Co-CUK-1 Framework with H2O Guests

IF 13 2区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Small Pub Date : 2025-06-04 DOI:10.1002/smll.202411292

Dong-Hwan Yang, Minjeong Kim, Jinyoung Ko, Gi-Yeop Kim, Hyung Gyu Park, Sarah S. Park, Kyung Ho Cho, Ji Sun Lee, Jong-San Chang, U-Hwang Lee, Ryo Ishikawa, Naoya Shibata, Yousung Jung, Jonghwan Kim, Teruyasu Mizoguchi, Si-Young Choi

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Abstract

The flexible architectural design of metal clusters and organic ligands attributes Metal–Organic Frameworks (MOFs) as one of the most versatile materials. Host-guest interactions contribute to this versatility, highlighting the need for a fundamental understanding of host frame-guest molecule units. Herein, ab-initio calculations elucidate the spatial distribution of H₂O guest molecules (guests) within [101] honeycomb channel of Co-CUK-1, where the H₂O guests are 1D aligned with the highest superposition density. In situ heating Raman spectroscopy demonstrates that H₂O guests within the Co-CUK-1 frame behave like a vapor phase, maintaining phase stability even when heated to 120 °C. Scanning Transmission Electron Microscopy (STEM) enables the identification of both the Co-CUK-1 frame and the H₂O guests in [101] honeycomb channel. Correlative Light and Electron Microscopy (CLEM) further reveals the intrinsic insulative nature of the Co-CUK-1 frame, along with extrinsic in-gap states caused by H₂O adsorption. By integrating ab-initio calculations, in situ heating Raman spectroscopy, and atomic-scale investigations via STEM and CLEM, this study establishes a comprehensive structural analysis of MOFs—materials that are highly versatile yet extremely sensitive to electron beam exposure.

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Co-CUK-1框架与H2O客体的直接成像

金属-有机框架材料（mof）是一种用途广泛的材料，具有灵活的结构设计和有机配体结构。主-客体相互作用有助于这种多功能性，突出了对主-框架-客体分子单元的基本理解的必要性。本文通过ab-initio计算阐明了Co-CUK-1[101]蜂窝通道内H2O客体分子（客体）的空间分布，其中H2O客体分子以最高叠加密度一维排列。原位加热拉曼光谱表明，Co-CUK-1框架内的H2O客体表现得像气相，即使加热到120°C也能保持相稳定性。扫描透射电子显微镜（STEM）可以同时识别Co-CUK-1框架和[101]蜂窝通道中的H2O客体。相关光电子显微镜（CLEM）进一步揭示了Co-CUK-1框架的固有绝缘性质，以及由H2O吸附引起的外在间隙态。通过集成从头算、原位加热拉曼光谱以及通过STEM和CLEM进行的原子尺度研究，本研究建立了对多功能但对电子束暴露极其敏感的mofs材料的全面结构分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Small 工程技术-材料科学：综合

CiteScore

17.70

自引率

3.80%

发文量

1830

审稿时长

2.1 months

期刊介绍： Small serves as an exceptional platform for both experimental and theoretical studies in fundamental and applied interdisciplinary research at the nano- and microscale. The journal offers a compelling mix of peer-reviewed Research Articles, Reviews, Perspectives, and Comments. With a remarkable 2022 Journal Impact Factor of 13.3 (Journal Citation Reports from Clarivate Analytics, 2023), Small remains among the top multidisciplinary journals, covering a wide range of topics at the interface of materials science, chemistry, physics, engineering, medicine, and biology. Small's readership includes biochemists, biologists, biomedical scientists, chemists, engineers, information technologists, materials scientists, physicists, and theoreticians alike.