Diffusion of ferrocene through vanadyl phosphate by density functional theory.

Here, we employed the nudged elastic band (NEB) method to simulate the diffusion of ferrocene through vanadyl phosphate (VOPO), with a focus on understanding the diffusion pathways arising from the complex structure of ferrocene. We systematically evaluated a total of 36 potential diffusion paths, categorizing them into three groups based on their directional orientation: 15 paths between V sites along the [110] direction, 15 paths from V to P sites along the [100] direction, and 6 paths between P sites also along the [110] direction. Our analysis revealed that the energy barriers for diffusion along the [110] direction typically ranged between 0.

Incorporating solvent effects in DFT: insights from cation exchange in faujasites.

Zeolites are versatile materials renowned for their extra-framework cation exchange capabilities, with applications spanning diverse fields, including nuclear waste treatment. While detailed experimental characterization offers valuable insight, density functional theory (DFT) proves particularly adept at investigating ion exchange in zeolites, owing to its atomic and electronic resolution. However, the prevalent occurrence of zeolitic ion exchange in aqueous environments poses a challenge to conventional DFT modeling, traditionally conducted in a vacuum.