Classical density functional approach to adsorption of hydrogen in carbon materials

Abstract

The adsorption of hydrogen in carbon adsorbents was investigated at low and high temperatures (20.33, 77, 200 and 300 K) over a wide range of pressures using the classical density functional theory. The adsorbent was simulated by a slit-like pore presented by the gap between two monocarbon (graphene) walls. In most cases, our results demonstrate a good agreement with the available experimental and theoretical results of other authors. A conclusion was made that, contrary to the low temperature region (T<100 K), at high temperatures (200 and 300 K), predicted values for the adsorption and of the gravimetric density of hydrogen are not sufficient for the practical design of a hydrogen accumulator.