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

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