Infrared Spectroscopy of Neutral Distrontium Hydroxides Unravels Configuration Transformation in Growing Water Clusters

IF 9.2 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

CCS Chemistry Pub Date : 2026-07-02 DOI:10.31635/ccschem.026.202608054

Shuai Jiang, Shangdong Li, Wenhui Yan, Jianxing Zhuang, Ailin Wang, Shiying Jiang, Yue Zhu, Hongwei Li, Hua Xie, Chuanfan Ding, Gang Li, Yinghua Yan, Ling Jiang & Xueming Yang1State Key Laboratory of Chemical Reaction Dynamics and Dalian Coherent Light Source, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 1160232University of Chinese Academy of Sciences, Beijing 1000493School of Materials Science and Chemical Engineering, Ningbo University, Ningbo 3152114Hefei National Laboratory, Hefei 2300885Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic Chemistry, Southern University of Science and Technology, Shenzhen 518055

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Abstract

CCS Chemistry, Ahead of Print.
Elucidating the hydration dynamics of polynuclear metals is vital for understanding the fundamental physicochemical properties of various interfacial processes. Nevertheless, the structural characterization of these neutral complexes is hindered by the inherent difficulties associated with experimental size selection. Here, the microhydration pathways and structural transformations of neutral Sr2(OH)3(H2O)n (n = 1–5) clusters were unveiled through size-selected infrared-vacuum ultraviolet spectroscopy, coupled with quantum chemical calculations as well as ab initio molecular dynamics simulations. The results reveal that three water molecules are sufficient to trigger the configuration transformation from Sr2(μ2-OH)2(η1-OH) to Sr2(μ2-OH)3. This intriguing transition is found to be driven by hydration-induced structural deformation, achieving thermodynamic stability through the rearrangement of the hydrogen-bonding network. The current system affords a model for clarifying the metal-oxygen skeleton and hydration dynamics in the microenvironment of perovskite catalysts and opens new avenues for systematic understanding of hydration-driven lattice rearrangements, active site modulation, and catalyst activation.

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中性氢氧二锑的红外光谱揭示了生长中的水团簇的构型转变

CCS化学，领先于印刷。阐明多核金属的水合动力学对于理解各种界面过程的基本物理化学性质至关重要。然而，这些中性配合物的结构表征受到与实验尺寸选择相关的固有困难的阻碍。本文通过红外-真空紫外光谱技术，结合量子化学计算和从头算分子动力学模拟，揭示了中性Sr2(OH)3(H2O)n （n = 1-5）簇的微水化途径和结构转变。结果表明，三个水分子足以触发Sr2(μ2-OH)2（η - 1- oh）向Sr2(μ2-OH)3的构型转变。这种有趣的转变被发现是由水化引起的结构变形驱动的，通过氢键网络的重排实现了热力学稳定性。目前的系统为澄清钙钛矿催化剂微环境中的金属-氧骨架和水合动力学提供了一个模型，并为系统理解水合驱动的晶格重排、活性位点调制和催化剂活化开辟了新的途径。

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

CCS Chemistry Chemistry-General Chemistry

CiteScore

13.60

自引率

13.40%

发文量

475

审稿时长

10 weeks

期刊介绍： CCS Chemistry, the flagship publication of the Chinese Chemical Society, stands as a leading international chemistry journal based in China. With a commitment to global outreach in both contributions and readership, the journal operates on a fully Open Access model, eliminating subscription fees for contributing authors. Issued monthly, all articles are published online promptly upon reaching final publishable form. Additionally, authors have the option to expedite the posting process through Immediate Online Accepted Article posting, making a PDF of their accepted article available online upon journal acceptance.