The energetics of hydrogen adsorbed in nanoporous carbon: A simulational study

Abstract Porous carbon is considered a promising material to store hydrogen. It can be visualized as a defective relaxed sample and therefore some of the methods we have developed to deal with porous silicon are presently applied to this material. Porous atomic structures with 50% porosity that, due to the size of the supercells fall within the regime of nanoporous carbon, are generated using our procedure. Two pure nanoporous samples of densities 1.75 g/cm3 and 1.31 g/cm3 were hydrogenated, relaxed and their total energy obtained. The hydrogenated samples were first stripped of the hydrogen atoms and their total energy obtained. Then the original samples were stripped of the carbon atoms and the total energy calculated. From these values the average energy per hydrogen atom was then deduced. We compare our results to CH bond energies; conclusions are drawn.