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钪离子与水相互作用的命运：一项关于分解水与溶剂化钪离子的计算研究。

Fate of Sc-Ion Interaction With Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion.

作者信息

Kumar Nandan, Kumar Y Bhargav, Sarma Himakshi, Sastry G Narahari

机构信息

Centre for Molecular Modelling, CSIR-Indian Institute of Chemical Technology, Hyderabad, India.

Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, India.

出版信息

Front Chem. 2021 Oct 18;9:738852. doi: 10.3389/fchem.2021.738852. eCollection 2021.

DOI:10.3389/fchem.2021.738852
PMID:34733820
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8558820/
Abstract

An exhaustive study of Sc-ion interaction with water molecules in all its possible oxidation and spin states has been carried out to delineate the relative propensity of Sc ions toward solvation and water splitting. Potential energy surface analysis of the Sc-ion reaction with water molecules, topological analysis of bonds, and the effect of sequential solvation up to 6 water molecules have been examined. Calculated values showed good agreement with the available experimental results. Close-shell systems such as singlet mono- and tricationic Sc ions prefer to split the water molecules. In contrast, the open-shell systems such as triplet mono- and doublet dicationic Sc ions prefer to get solvated than split the water molecule. Topological analysis of electron density predicted the Sc-water bond as a noncovalent bond while Sc-OH, Sc-OH, and Sc-H bonds as partially covalent in nature. Energy decomposition analysis revealed that Sc ion-water interactions are driven by electrostatic energy followed by polarization energy. The current study reveals that transition metal catalysis can be one of the most effective tools to employ in water splitting, by properly tuning the electrons, spin, and ligands around the catalytic center.

摘要

为了描述钪离子对溶剂化和水分解的相对倾向，对处于所有可能氧化态和自旋态的钪离子与水分子的相互作用进行了详尽研究。研究了钪离子与水分子反应的势能面分析、键的拓扑分析以及多达6个水分子的连续溶剂化效应。计算值与现有实验结果显示出良好的一致性。诸如单重态单阳离子和三阳离子钪离子等闭壳层体系倾向于分解水分子。相比之下，诸如三重态单阳离子和二重态二阳离子钪离子等开壳层体系更倾向于被溶剂化而非分解水分子。电子密度的拓扑分析预测钪-水键为非共价键，而钪-氧氢键、钪-氧氢键和钪-氢键本质上为部分共价键。能量分解分析表明，钪离子与水的相互作用由静电能驱动，其次是极化能。当前研究表明，通过适当调节催化中心周围的电子、自旋和配体，过渡金属催化可以成为水分解中最有效的工具之一。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a53/8558820/1f870b416fc4/fchem-09-738852-g010.jpg
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