Abstract
The fascinating chemical structure and broad application prospect of Keggin-type polyoxometalates(POMs)have attracted many chemists to explore and discover continuously.Unlike the traditional Keggin,larger metal atomic radius,higher metal coordinated numbers,lower metal valence states and other fea-tures allow the group IVB metal-based Keggin(IVB-Keggin)more space and unknown in terms of struc-ture and performance.Herein,density functional theory(DFT)calculations were performed to explore the influences including cores,shells,caps,and terminal ligands,et al.on IVB-Keggin,and analyze the possibility of novel structure synthesis.From the perspective of multi-layer onion-like clusters,molecu-lar energy level,host-guest interaction energy,surface charge and covalent bond polarity can be further adjusted to achieve the oriented design of functional IVB-Keggin.These insights are expected to provide theoretical support for experimental synthesis,opening a new perspective to understand the growth of Keggin.
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