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標題: Double-shell C 60/C 240 fullerenes with Stone-Wales defects for hydrogen storage: An ab initio study
Project: J. Appl. Phys., Volume 114.
We present ab initio calculations to find the migration pathways of the hydrogen atom through Stone-Wales defects into the inside of the double-shell fullerene. We report that the most favorable pathway consists of the tunneling pathway through Stone-Wales defects on the double-shell C 60/C 240 fullerene. This tunneling pathway gives rise to three barrier heights of 0.54 eV, 0.47 eV, and 0.7 eV. The driving force for the hydrogen atom diffusion through the tunneling pathway towards the inside of the double-shell fullerene is 0.82 eV. Our findings lead to a relatively low energy pathway, which provides a practical route to develop newly inexpensive solid-state hydrogen storages.
DOI: 10.1063/1.4821285
Appears in Collections:精密工程研究所

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