Intercalation of ferrocene into vanadyl phosphate by density functional theory

• DOI: 10.1039/d3ta07097b
• Publication Date: 2024-05-22T13:01:11Z
• Authors: Yuan Liu; An T. Ta; R. Seaton Ullberg; Jiahui Liu; Daniel R. Talham; Simon R. Phillpot
• Keywords: 01 natural sciences; 0104 chemical sciences

DFT reveals optimal configuration of ferrocene intercalation into VOPO4, and it also shows ferrocene prefers intercalating into VOPO4 at V sites, driven by charge transfer and enhanced van der Waals forces.