Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

We predict the three-dimensional structure of amorphous carbon generated by heating diamond superlattice at 6000 K with rapid quenching from liquid phase for densities ranging 2.0 to 3.5 g/cm3, in comparison 2.26 and 3.54 g/cm3 bulk graphite diamond, respectively. These predictions are based on reactive dynamics (RD) simulations using ReaxFF force field. Here, we simulate graphitization high temperature calculate physical properties relevant conductive supports useful electrocatalysts. The low-density graphitic materials mostly oriented (002) plane a main X-ray diffraction (XRD) peak between 26 28°, as observed experimentally. For low density (2.0–2.5 g/cm3), find >90% sp2 character ∼2-1% sp <8% sp3. While higher carbon, amount fraction decreases 70.0% sp3 29.7% 0.3% 3.4 density, which can be compared DLC 3.24 resulting good agreement XPS experiments. Based simulated 3D structure, create 2D surface slab consisting various defective sites within surface. dominates hexagonal ring along few pentagon heptagon rings that may electrocatalysts different energy conversion reactions.