Improved ion adsorption capacities and diffusion dynamics in surface anchored MoS 2 ⊥Mo 4/3 B 2 and MoS 2 ⊥Mo 4/3 B 2 O 2 heterostructures as anodes for alkaline metal-ion batteries

First-principles calculations were performed to analyze the atomic structures and electrochemical energy storage properties of novel MoS ⊥boridene heterostructures by anchoring MoS nanoflakes on Mo B and Mo B O monolayers. Both thermodynamic and thermal stabilities of each heterostructure were thoroughly evaluated from the obtained binding energies and through first-principles molecular dynamics simulations at room temperature, confirming the high formability of the heterostructures. The electrochemical properties of MoS ⊥Mo B and MoS ⊥Mo B O heterostructures were investigated for their potential use as anodes for alkaline metal ion batteries (Li , Na and K ). It was revealed that Li and Na can form multiple stable full adsorption layers on both heterostructures, while K forms only a single full adsorption layer. The presence of a negative electron cloud (NEC) contributes to the stabilization of a multi-layer adsorption mechanism. For all investigated alkaline metal ions, the predicted ion diffusion dynamics are relatively sluggish for the adsorbates in the first full adsorption layer on MoS ⊥boridene heterostructures due the relatively large migration energies (>0.50 eV), compared to those of second or third full adsorption layers (