The substitution effect of carbon with group 13, 14, and 15 elements on the structure of graphite was studied by an ab initio pseudopotential method. The relative stability and structural change upon the lithium intercalation were also studied. Lithium formed a stronger bond with the boron-exchanged graphite than with the pure, the nitrogen-, and the phosphorous-exchanged graphite. The potential, V(x), was then calculated from the binding energy of the intercalated lithium ion relative to that of lithium metal. A material that may have a larger specific capacity and potential than those of graphite is suggested.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Renewable Energy, Sustainability and the Environment
- Surfaces, Coatings and Films
- Materials Chemistry