Fig. 6: DFT calculations. | Nature Communications

Fig. 6: DFT calculations.

From: P-block element modulated 1 T phase MoS2 with Ru lattice grafting for high-performance Li | |O2 batteries

Fig. 6: DFT calculations.

The Mo, Ru, In, S, O, and Li atoms are described by blue, dark green, green, red, yellow and purple balls, respectively. a The side views of the unoccupied orbital near Fermi level of 1T-MoS2 (top) and In-O-MoS2 (down). b The side views of the electron density difference of 1T-MoS2 (top) and In-O-MoS2 (down). c The PDOS of Mo&Mo-In and S&S-O in MoS2 and In-O-MoS2. d The side-view electron density difference slice of In-O-MoS2@Ru. e The DOS plots with the visualized unoccupied orbital mapping of In-O-MoS2@Ru. f The relative energy diagram with structural information for the O2 adsorption on MoS2, In-O-MoS2 and In-O-MoS2@Ru. g The relative energy difference with structural information between the LiO2 and Li2O2 adsorption on MoS2, In-O-MoS2 and In-O-MoS2@Ru. Source data are provided as a Source Data file.

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