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Figure 1.  Top view and side view of phosphorene bilayers with (a) AA, (b) AB, and (c) AC-stacking orders are displayed.

Figure 2.  (a) Four possible adsorption sites of Co atom intercalated in phosphorene bilayer are labelled with H1, H2, T, and B, respectively; (b) the most favorable adsorption site for Co intercalation.

Figure 3.  (a) The calculated Gibbs free energy diagram of HER at the equilibrium potential on Co-intercalated phosphorene bilayer with different Co concentrations. (b) The $\Delta G_\textrm{H}$ values as a function of hydrogen coverage $\theta_\textrm{H}$ (ranging from 0 to 1) on the surface of the Co-intercalated phosphorene bilayer are displayed.

Figure 4.  (a) The calculated electronic band structures of bilayer phosphorene. (b) The electronic band structure and PDOS of 4Co-2$\times$2BP. The Fermi energy is set to zero.

Figure 5.  The charge density difference of 4Co-2$\times$2BP is displayed. The isosurface value is 0.02 e/Å$^3$. The gold region shows the charge accumulation, whereas the cyan region represents the charge depletion.

Figure 6.  PDOS plots of Co intercalated phosphorene projected onto the P atom bonded to hydrogen atom before (black solid line) and after (red solid line) hydrogen adsorption. PDOSs of H 1s (blue solid line) are scaled up by a factor of five for better visualization.