Directing the Two-Dimensional Assembly of Polyoxometalates via Surface Chemistry

作者：Zhong Li, Ping Bai, Ruixiang Du, Xiang Ma, Yi-Xin Liu, Jinyu Li, Hui Li, Ping Gao, Yan Lin, Shou‐Tian Zheng, Xun Wang · 发表于：Journal of the American Chemical Society · 年份：2026 · DOI：10.1021/jacs.6c01438 · 被引用次数：5 · 研究领域：Polyoxometalates: Synthesis and Applications、Electrocatalysts for Energy Conversion、Iron oxide chemistry and applications

NS. Density functional theory calculations and molecular dynamics simulations reveal that incorporating metals into the POM framework modulates surface charge and ligand orientation, thereby directing the formation of distinct superstructures. Collision dynamics analyses further reveal that the surface ligand distribution affects reactant adsorption and diffusion, consequently affecting catalytic activity. This work not only establishes cluster surface engineering as a powerful strategy for constructing tailored subnanometric assemblies, but also provides deep insight into how the surface characteristics of these assemblies govern catalytic behavior.