Fig. 6: Implications for MgB2 hydrogenation.
From: Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides
a Energy map of atomic H binding on the LM4 configuration of MgB2, with squares indicating locally stable binding sites colored according to EH binding. Tested site pairs for dissociative H2 adsorption are highlighted as black ovals, with corresponding dissociation barriers indicated in eV. Top and side views of the transition state structure for dissociative H2 adsorption at the Mg- B site pair are shown at left. Atom color codes: green: B, orange: Mg, pink: H. b Histogram of EH binding on the LM4 configuration compared with the reference value for the hexagonal boron surface (vertical dashed line).
