A DFT Study of Hydrogen Adsorption onto Graphene: Effect of Nitrogen Doping
Using standard GGA PBE as well as dispersion-corrected PBE-D3 and B3LYP-D3 functionals we have theoretically studied the adsorption of a hydrogen molecule onto pristine and N-doped graphene. We have found that the van der Waals interactions make an important contribution to adsorption energy (Ea) of...
Kaydedildi:
| Yazar: | |
|---|---|
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
Sumy State University
2017-06-01
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| Seri Bilgileri: | Журнал нано- та електронної фізики |
| Konular: | |
| Online Erişim: | http://jnep.sumdu.edu.ua:8080/download/numbers/2017/3/articles/jnep_V9_03018.pdf |
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