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Addressing the nature of interaction at the LiBH4-carbon interface is the keyto unveiling mechanism for the carbon-facilitated desorption of lithiumborohydride (LiBH4). Density functional theory calculations, taking intoaccount the long range dispersion forces, have been performed to explore theinteraction between LiBH4, in the form of either a monomer unit or acrystalline bulk, and two-dimensional (2D) substrate, represented by grapheneand hexagonal boron nitride. At the monomer-2D contact, the permanent dipole ofLiBH4 induces polarization of the pi electrons of the 2D, and the resultantpermanent dipole-induced dipole attraction becomes the main source of binding.At the bulk-2D interface van der Waals attraction dominates the interfacialbinding rather than the dipole-diploe attraction. The absolute values of thecalculated interface energy match closely with the surface energy of pristine(001) LiBH4, hinting that the energy released by the formation of the interfacehas enough magnitude to overcome the surface energy of LiBH4.

Identifying the nature of interaction between LiBH4 and two-dimensional substrates: DFT study with van der Waals correction