Engineering Spin Polarization of the Surface-Adsorbed Fe Atom by Intercalating a Transition Metal Atom into the MoS₂ Bilayer for Enhanced Nitrogen Reduction.

Stability of TM Atoms Intercalated into the MoS 2 Bilayer Our calculations for the relative total energies of MoS 2 structures with intercalated TM atoms across different configurations— O 2Mo , O 1Mo , T , T Mo , Tr , and Tr 2Mo —in comparison to the structure with O pattern (see Figure S12 ), reveal a notable trend.

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