Theoretical Study of sp(2)-sp(3) Hybridized Carbon Network for Li-ion Battery Anode
YW Wen and X Liu and XB Duan and KJ Cho and R Chen and B Shan, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4951-4956 (2013).
We discover through first-principles calculations a new type of nanoporous carbon network structure formed out of small diameter nanotubes that features unique sp(2)-sp(3) bonding hybridizations and highly ordered 1-D channels for Li-ion diffusion. Unlike other graphitic materials that are primarily bonded by intertube/interlayer van der Waals forces, the predicted sp(2)-sp(3) hybridized carbon networks (HCNs) are held together by strong sp(3) covalent bonding at the junctions, with sp(2)-hybridized interconnects providing conducting pi- electrons near the Fermi level. With well-aligned and size-tunable 1-D nanopores, we show that besides desirable high Li capacity, stable Li- ion intercalation voltage profile, and low diffusion barriers, the volumetric change of HCN between fully lithiated/delithiated phases is <1%, making it a very promising Li-ion battery anode candidate.
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