Diffusion of ferrocene through vanadyl phosphate by density functional theory

• DOI: 10.1039/d4cp02433h
• Publication Date: 2024-08-14T13:01:03Z
• Authors: Yuan Liu; An T. Ta; R. Seaton Ullberg; Jiahui Liu; Daniel R. Talham; Simon R. Phillpot
• Keywords: Diffusion theory

The NEB method characterizes ferrocene diffusion through vanadyl phosphate. Energy barriers of 0.25–0.35 eV and 0.11–0.20 are identified along [110] [100] directions. Conformational analysis enriches discussion the mechanisms.