Graphdiyne as a high-capacity lithium ion battery anode material

Using the first-principles calculations, we explored the feasibility of using graphdiyne, a 2D layer of sp and sp(2) hybrid carbon networks, as lithium ion battery anodes. We found that the composite of the Li-intercalated multilayer alpha-graphdiyne was C6Li7.31 and that the calculated voltage was suitable for the anode. The practical specific/volumetric capacities can reach up to 2719mAh g(-1)/2032 mAh cm(-3), much greater than the values of similar to 372 mAh g(-1)/similar to 818 mAh cm(-3), similar to 1117mAh g(-1)/similar to 1589 mAh cm(-3), and similar to 744 mAh g(-1) for graphite, graphynes, and gamma-graphdiyne, respectively. Our calculations suggest that multilayer alpha-graphdiyne can serve as a promising high-capacity lithium ion battery anode. (C) 2013 AIP Publishing LLC.