Enhanced hydrogen adsorption in boron substituted carbon nanospaces

doi:10.1063/1.3251788Activated carbons are one of promising groups of materials for reversible storage of hydrogen by physisorption. However, the heat of hydrogen adsorption in such materials is relatively low, in the range of about 4-8 kJ/mol, which limits the total amount of hydrogen adsorbed at P = 100 bar to ∼ 2 wt % at room temperature and ∼ 8 wt % at 77 K. To improve the sorption characteristics the adsorbing surfaces must be modified either by substitution of some atoms in the all-carbon skeleton by other elements, or by doping/intercalation with other species. In this letter we present ab initio calculations and Monte Carlo simulations showing that substitution of 5%-10% of atoms in a nanoporous carbon by boron atoms results in significant increases in the adsorption energy (up to 10-13.5 kJ/mol) and storage capacity ( ∼ 5 wt % at 298 K, 100 bar) with a 97% delivery rateThis material is based on work supported in part by the Department of Energy under Award Nos. DE-FG02-07ER46411 and DE-FC36-08GO18142 (L.F., B.K., P.F., and C.W.). We acknowledge the Wroclaw and Poznan Supercomputing and Networking Centers and University of Missouri Bioinformatics Consortium for the use of their computational facilities