Kinetics of H2 desorption from crystalline C60 -: art. no. 045415

被引:10
作者
FitzGerald, SA [1 ]
Hannachi, R
Sethna, D
Rinkoski, M
Sieber, KK
Sholl, DS
机构
[1] Oberlin Coll, Dept Phys, Oberlin, OH 44074 USA
[2] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA
[3] Natl Energy Technol Lab, Pittsburgh, PA 15236 USA
关键词
D O I
10.1103/PhysRevB.71.045415
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The nonequilibrium diffusion of H-2 within crystalline C-60 is examined by monitoring the outgassing of H-2 from C-60 powders. Results show that the desorption-lifetime decreases dramatically with increasing H-2 concentration. Kinetic Monte Carlo simulations indicate that diffusion occurs by H-2 molecules hopping between interstitial octahedral sites via an energetically unstable intermediary tetrahedral site. This diffusion is greatly enhanced by the presence of dimers in which two H-2 molecules briefly occupy the same octahedral site. The abundance of dimers increases with H-2 concentration and leads to simulated desorption curves that are in good agreement with the experimental outgassing data.
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页数:6
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