Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1283288 | International Journal of Hydrogen Energy | 2009 | 6 Pages |
Abstract
Hydrogen storage capacity of SinC60 is studied via first-principles theory based on DFT and Canonical Monte Carlo Simulation (CMCS). It is shown that Si atoms strongly prefer D-site rather than other sites and in these structures maximum number of hydrogen molecule onto any Si atom is one. Each Si atom adsorbs one hydrogen molecule in molecular form and with proper binding energies when Si atom is placed in any D-site of C60. Si atoms enhance remarkably hydrogen storage capability in fullerene.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Negin Naghshineh, Majid Hashemianzadeh,