Directing the Two-Dimensional Assembly of Polyoxometalates via Surface Chemistry
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.
Authors
- Shou‐Tian Zheng (ORCID: https://orcid.org/0000-0002-3365-9747)
- Ping Bai (ORCID: https://orcid.org/0000-0002-7004-6501)
- Xiang Ma (ORCID: https://orcid.org/0000-0003-0683-5378)
- Yan Lin (ORCID: https://orcid.org/0000-0001-7553-4347)
- Hui Li (ORCID: https://orcid.org/0000-0001-9198-3951)
- Xun Wang (ORCID: https://orcid.org/0000-0002-8066-4450)
- Zhong Li (ORCID: https://orcid.org/0009-0003-4288-1061)
- Yi-Xin Liu
- Jinyu Li (ORCID: https://orcid.org/0000-0002-8220-049X)
- Ruixiang Du
Institutions
- Advanced Energy Materials (United States) (US)
- Fuzhou University (CN)
- Tsinghua University (CN)
Publication Details
- Journal
- Journal of the American Chemical Society
- Published
- 2026-04-17
- DOI
- https://doi.org/10.1021/jacs.6c01438
- Primary Topic
- Polyoxometalates: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- China Postdoctoral Science Foundation
- Fuzhou University