Abstract
MoS2 nanolayers are versatile systems for new energy technologies such as spintronics and optoelectronic or (electro)catalytic materials, and for current industrial catalytic processes. Using spin-polarized density functional theory (DFT) calculations, we show that the magnetic moment value at edges of 2H MoS2 single nanolayers follows a periodic trend as a function of the 3d metal (Me) dopants (Me = V, Cr, Mn, Fe, Co). The magnetic moment and ordering depend on the Me dopant and also on its location at the M- or S-edge with higher values at M-edge. The maximum values of the magnetic moments are obtained for Me = Mn. In the case of Co–MoS2 single nanolayers, Co atoms located on the M-edge exhibits a weak magnetic moment (0.6–0.7 μB) which may also be considered as a fingerprint of the catalytically active sites located on this given edge. A detailed electronic and structural analysis reveals that a superexchange interaction involves the Me-dopant, S-bridging ligands, and Mo atoms at subedge, particularly ...
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