Identifying the nature of interaction between LiBH4 and two-dimensional substrates: DFT study with van der Waals correction
- Identifying the nature of interaction between LiBH4 and two-dimensional substrates: DFT study with van der Waals correction
- 황성훈; 이영수; 조영환
- Lithium borohydride; Graphene; Interface energy; Van der Waals interaction
- Issue Date
- Journal of alloys and compounds
- VOL 587, 428-436
- Addressing the nature of interaction at the LiBH4−carbon interface is the key to unveiling mechanism for the carbon-facilitated desorption of lithium borohydride (LiBH4). Density functional theory calculations, taking into account the long range dispersion forces, have been performed to explore the interaction between LiBH4, in the form of either a monomer unit or a crystalline bulk, and two-dimensional (2D) substrate, represented by graphene and hexagonal boron nitride. At the monomer−2D contact, the permanent dipole of LiBH4 induces polarization of the π electrons of the 2D, and the resultant permanent dipole–induced dipole attraction becomes the main source of binding. At the bulk−2D interface, van der Waals attraction dominates the interfacial binding rather than the dipole–dipole attraction. The absolute values of the calculated interface energy match closely with the surface energy of pristine (0 0 1) LiBH4, hinting that the energy released by the formation of the interface has enough magnitude to overcome the surface energy of LiBH4.
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