Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters  

作　　者：Run-Han Li Tian-Yi Dang Wei Guan Jiang Liu Ya-Qian Lan Zhong-Min Su 

机构地区：[1]School of Chemistry,South China Normal University,Guangzhou 510006,China [2]Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China [3]Institute of Theoretical Chemistry,Jilin University,Changchun 130023,China

出　　处：《Chinese Chemical Letters》2024年第5期487-492,共6页中国化学快报（英文版）

基　　金：financially supported by the National Natural Science Foundation of China(NSFC,Nos.22225109,22071109,92061101,22173016 and 22301084);the China Postdoctoral Science Foundation(No.2023M741232)。

摘　　要：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 features allow the group IVB metal-based Keggin(IVB-Keggin)more space and unknown in terms of structure 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,molecular 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.

关 键 词：KEGGIN Metal-oxo clusters Group IVB Onion pattern DFT 

分 类 号：O641[理学—物理化学]