Fig. 5: Theoretical calculations.
From: Magnetically tunable selectivity in methane oxidation enabled by Fe-embedded liquid metal catalysts
a, AIMD simulation trajectories of the Fe–Fe distance as a function of time. The initial distance between the two iron atoms is 3.5 Å, with the spin moment direction unfixed and fixed, respectively. b, Calculated Gibbs free energy profile and schematic diagram of CH4 to CH3 on Fe1–LMS. c, Calculated Gibbs free energy profile of partial steps of CH3O to CH2O on Fe1–LMS and Fe4–LMS. d, PDOS of the C of CH3O in Fe1–LMS and Fe4–LMS. e, PDOS of the O of CH3OH and CH3O in Fe1–LMS (dashed line indicates the peak position). f, PDOS of the O of for CH3OH and CH3O in Fe4–LMS (dashed line indicates the peak position).
