First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications

W2413769166 · 수집 2026-10-04 18:12:26

T10083 Graphene research and applications

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Using density functional theory calculations, we have investigated the\nstructural, energetic, and electronic properties of ternary graphite\nintercalation compounds (GICs) containing alkali atoms (AM) and normal\nalkylamine molecules (nC$x$), denoted as AM-nC$x$-GICs (AM=Li, Na, K, $x$=1, 2,\n3, 4). The orthorhombic unit cells have been used to build the models for\ncrystalline stage-I AM-nC$x$-GICs. By performing the variable cell relaxations\nand the analysis of results, we have found that with the increase in the atomic\nnumber of alkali atoms the layer separations decreases in contrast to AM-GICs,\nwhile the bond lengths of alkali atoms with graphene layer and nitrogen atom of\nalkylamine decreases. The formation and interlayer binding energies of\nAM-nC3-GICs have been calculated, indicating the increase in stability from Li\nto K. The calculated energy barriers for migration of alkali atoms suggest that\nalkali cation with larger ionic radius diffuses in graphite more smoothly,\nbeing similar to AM-GICs. The analysis of density of states, electronic density\ndifferences, and atomic populations illustrates a mechanism how the insertion\nof especially Na among alkali atoms into graphite with first stage can be made\neasy by cointercalation with alkylamine, more extent of electronic charge\ntransfer is occurred from more electropositive alkali atom to carbon ring of\ngraphene layer, while alkylamine molecules interact strongly with graphene\nlayer through the hybridization of valence electron orbitals.\n

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