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...
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| Formato: | Artigo |
| Idioma: | Inglês |
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Sumy State University
2017-06-01
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| Series: | Журнал нано- та електронної фізики |
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| Acceso en liña: | http://jnep.sumdu.edu.ua:8080/download/numbers/2017/3/articles/jnep_V9_03018.pdf |
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