Intercalation of ferrocene into vanadyl phosphate by density functional theory
Yuan Liu,
An T. Ta,
R. Seaton Ullberg
et al.
Abstract:vanadyl phosphate (VOPO4) is often studied as an intercalation host with both atomic and molecular guests as battery electrodes and for related energy storage applications. Among redox active guests, metallocene,...
Here, we employed the Nudged Elastic Band (NEB) method to simulate the diffusion of ferrocene through vanadyl phosphate (VOPO4), with a focus on understanding the diffusion pathways arising from the...
Here, we employed the Nudged Elastic Band (NEB) method to simulate the diffusion of ferrocene through vanadyl phosphate (VOPO4), with a focus on understanding the diffusion pathways arising from the...
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