09

NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2015, 6(3), P. 394–404

Classical density functional approach to adsorption of hydrogen in carbon materials

V. V. Zubkov – Tver State University, Tver, Russia; zvvictor@mail.ru
V. M. Samsonov – Tver State University, Tver, Russia
I. V. Grinev – Tver State University, Tver, Russia
I. V. Popov – Tver State University, Tver, Russia

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.

Keywords: Adsorption, hydrogen, carbon adsorbents, density functional theory.

PACS 68.43.-h, 68.18.Fg, 68.43.De

DOI 10.17586/2220-8054-2015-6-3-394-404

Download