Using first-principles calculations within the generalized gradient approximation （GGA） ＋U framework, we inves- tigate the effect of C doping on the structural and electronic properties of LiFePO4. The calculated formation energies indicate that C doped at O sites is energetically favoured, and that C dopants prefer to occupy 03 sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electro- conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe3＋, and it will be helpful to the hopping of electrons.
Nano-crystalline FeOOH particles （5-10 nm） have been uniformly mixed with electric matrix of single-walled carbon nanotubes （SWNTs） for forming FeOOH/SWNT composite via a facile ultrasonication method. Directly using the FeOOH/SWNT composite （containing 15 wt% SWNTs） as anode material for lithium battery enhances kinetics of the Li＋ insertion/extraction processes, thereby effectively improving re- versible capacity and cycle performance, which delivers a high reversible capacity of 758 mAh.g-1 under a current density of 400 mA.g-1 even after 180 cycles, being comparable with previous reports in terms of electrochemical performance for FeOOH anode. The good electrochemical performance should be ascribed to the small particle size and nano-crystalline of FeOOH, as well as the good electronic conductivity of SWNT matrix.
Conducting supporters of purified single-walled carbon nanotubes（SWNTs） and graphene oxide（GO）were used to confine pomegranate-structured Sn O2 nanospheres for forming SnO-GO-SWNT composites.As anode material for lithium ion batteries（LIBs）, this composite exhibits a stable and large reversible capacity together with an excellent rate capability. In addition, an analysis of the AC impedance spectroscopy has been used to confirm the enhanced mechanism for LIB performance. The improved electrochemical performance should be ascribed greatly to the reinforced synergistic effects between GO and SWNT networks, and their enhanced contribution of the conductivity. These results indicate that this composite has potential for utilization in high-rate and durable LIBs.
