| Autor: |
Elnaz Eisapour, Seyed Majid Hashemianzadeh, Sepideh Ketabi |
| Jazyk: |
English<br />Persian |
| Rok vydání: |
2016 |
| Předmět: |
|
| Zdroj: |
شیمی کاربردی روز, Vol 10, Iss 37, Pp 63-70 (2016) |
| Druh dokumentu: |
article |
| ISSN: |
2981-2437 |
| DOI: |
10.22075/chem.2017.722 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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