Hydrogen storage capacity of defected graphene was studied by first-principles theory based on Density-functional calculations. Adsorption of molecular hydrogen on a defected graphene V2(5-8-5) and lithium doped defected graphene V2(5-8-5) was carried out. Hydrogen molecules are physisorbed on defected graphene V2(5-8-5) with binding energy about 21–48 meV. Whereas the binding energies increase up to 150–152 meV in Li doped defected graphene. Charge-density analysis indicated that the increasing of binding energy is due to the charge transfer from the H2 molecule to Li . The results explain the enhancement of storage capacity observed in some experimental hydrogen adsorption on defected graphene qualitatively.
Eisapour, E., Hashemianzadeh, S. M. & Ketabi, S. (2016). Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy. Applied Chemistry Today, 10(37), 63–70. https://doi.org/10.22075/chem.2017.722
MLA
Eisapour, E., Hashemianzadeh, S. M., & Ketabi, S. "Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy", Applied Chemistry Today, 10, 37, 2016, 63–70. doi: 10.22075/chem.2017.722
HARVARD
Eisapour, E., Hashemianzadeh, S. M., & Ketabi, S. (2016). 'Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy', Applied Chemistry Today, 10(37), pp. 63–70. doi: 10.22075/chem.2017.722
CHICAGO
Eisapour, E., Hashemianzadeh, S. M. & Ketabi, S., "Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy." Applied Chemistry Today, 10 37 (2016): 63–70, doi: 10.22075/chem.2017.722
VANCOUVER
Eisapour E., Hashemianzadeh S. M., Ketabi S. Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy. Applied Chemistry Today. 2016;10(37):63–70 (In Persian). doi: 10.22075/chem.2017.722
