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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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2017-06-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua:8080/download/numbers/2017/3/articles/jnep_V9_03018.pdf |
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| Summary: | 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 H2. In graphene, the step-by-step substitution of carbon atoms with nitrogen modifies Ea values. All three methods used predict the considerable increase in Ea for N-doped graphene, when the horizontal configuration is considered. The results of the present study indicate that the introduction of the small number of nitrogen atoms may increase the adsorption energy in graphene, but the increment, seemingly, is dependent on the configuration of the interacting species. |
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| ISSN: | 2077-6772 |