Hydrogen Spill-over
2014.03.20 20:58
Hydrogen spillover on carbon-based systems has been proposed as a viable alternative for room-temperature storage. Given the strength of the C-H bonds, however, it is unclear if spillover indeed takes place in such materials. We performed a first-principles study of H spillover on IRMOF-1. Spillover becomes thermodynamically stable only at high H coverage with a calculated Gibbs free energy of -14 kJ / mol at ambient condition. In general, however, spillover may not proceed due to high-energy states at lower H coverage. We propose that hole doping can substantially lower the energies as well as barriers to enable spillover at ambient conditions.
http://prl.aps.org/abstract/PRL/v104/i23/e236101
K. Lee et al., Phys. Rev. Lett. - June 7, 2010
