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 and Ketabi,S . (2016). Effect of Lithium Doping on Hydrogen Adsorption of Defected Graphene: A First-Principles Sudy. Applied Chemistry Today, 10(37), 63-70. doi: 10.22075/chem.2017.722
MLA
Eisapour,E , , Hashemianzadeh,S M , and 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
E Eisapour, S M Hashemianzadeh and S Ketabi, "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
