Using first principles density functional theory the formation energies of various binary compounds of lithium graphite and its homologues were calculated. Lithium and graphite react to form Li1C6 (+141 mV) but not form LiC4 (-143 mV), LiC3 (-247 mV) and LiC 2 (-529 mV) because they are less stable than lithium metal itself. Properties of structure and reaction potentials of C5B, C 5N and B3N3 materials as iso-structural graphite were studied. Boron and nitrogen substituted graphite and boron-nitrogen material as a iso-electronic structured graphitic material have longer graphene layer spacing than that of graphite. The layer spacing of LixC6, LixC5B, LixC 5N materials increased until to x=1, and then decreased until to x=2 and 3. Nevertheless LixB3N3 has opposite tendency of layer spacing variation. Among various lithium compositions of LixC5B, LixC5N and Li xB3N3, reaction potentials of Li xC5B (x=1-3) and LixC5 (x=1) from total energy analyses have positive values against lithium deposition.
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