First-principles study of hydrogen storage on Si atoms decorated C60
N Naghshineh, M Hashemianzadeh - International journal of hydrogen …, 2009 - Elsevier
N Naghshineh, M Hashemianzadeh
International journal of hydrogen energy, 2009•ElsevierHydrogen 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.
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.
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.
Elsevier
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