{"title":"Characterization of neutral metal hydride-hydroxide hydrogen-bonded clusters HMOH(H2O)2 (M = Al and Ga)†","authors":"Wenhui Yan, Huijun Zheng, Tiantong Wang, Shuai Jiang, Shangdong Li, Jianxing Zhuang, Hua Xie, Gang Li, Ling Jiang","doi":"10.1039/d4nr03440f","DOIUrl":null,"url":null,"abstract":"Metal hydride-hydroxide hydrogen-bonded clusters HMOH(H2O)n are key intermediates in the reactions of metals with water. However, characterizing the structure of such neutral clusters poses a challenging experimental goal due to the difficulty of size selection. Here, neutral HMOH(H2O)2 (M = Al and Ga) clusters were prepared by using a laser-vaporization source and characterized by size-specific infrared-vacuum ultraviolet spectroscopy combined with quantum chemical calculations and ab initio molecular dynamics simulations. The HMOH(H2O)2 (M = Al and Ga) clusters were found to have intriguing hydrogen-bonded network structures. The results indicate that the formation of HMOH(H2O)2 (M = Al and Ga) is both thermodynamically exothermic and kinetically facile in the gas phase. The present system serves as a model for capturing key intermediates in the metal-water reactions and also opens new avenues for systematic studies of a large variety of reactions between neutral metal atoms/clusters and small molecules.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":null,"pages":null},"PeriodicalIF":5.8000,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nanoscale","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1039/d4nr03440f","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Metal hydride-hydroxide hydrogen-bonded clusters HMOH(H2O)n are key intermediates in the reactions of metals with water. However, characterizing the structure of such neutral clusters poses a challenging experimental goal due to the difficulty of size selection. Here, neutral HMOH(H2O)2 (M = Al and Ga) clusters were prepared by using a laser-vaporization source and characterized by size-specific infrared-vacuum ultraviolet spectroscopy combined with quantum chemical calculations and ab initio molecular dynamics simulations. The HMOH(H2O)2 (M = Al and Ga) clusters were found to have intriguing hydrogen-bonded network structures. The results indicate that the formation of HMOH(H2O)2 (M = Al and Ga) is both thermodynamically exothermic and kinetically facile in the gas phase. The present system serves as a model for capturing key intermediates in the metal-water reactions and also opens new avenues for systematic studies of a large variety of reactions between neutral metal atoms/clusters and small molecules.
金属氢化物-氢氧化物氢键团簇 HMOH(H2O)n 是金属与水反应的关键中间体。然而,由于尺寸选择困难,表征这类中性簇的结构是一个具有挑战性的实验目标。本文利用激光气化源制备了中性 HMOH(H2O)2(M = Al 和 Ga)团簇,并通过特定尺寸的红外真空紫外光谱结合量子化学计算和 ab initio 分子动力学模拟对其进行了表征。研究发现,HMOH(H2O)2(M = Al 和 Ga)团簇具有奇妙的氢键网络结构。结果表明,在气相中,HMOH(H2O)2(M = Al 和 Ga)的形成在热力学上是放热的,在动力学上是容易的。本系统可作为捕捉金属-水反应中关键中间产物的模型,同时也为系统研究中性金属原子/原子团与小分子之间的各种反应开辟了新途径。
期刊介绍:
Nanoscale is a high-impact international journal, publishing high-quality research across nanoscience and nanotechnology. Nanoscale publishes a full mix of research articles on experimental and theoretical work, including reviews, communications, and full papers.Highly interdisciplinary, this journal appeals to scientists, researchers and professionals interested in nanoscience and nanotechnology, quantum materials and quantum technology, including the areas of physics, chemistry, biology, medicine, materials, energy/environment, information technology, detection science, healthcare and drug discovery, and electronics.