A theoretical analysis of the role of defects in the adsorption of hydrogen sulfide on graphene
Density functional theory studies are reported to analyze the interaction between hydrogen sulfide (H2S) and graphene. The electron-ion interactions have been modeled using ultrasoft pseudopotentials and the exchange-correlation energies have been approximated by the method of the generalized gradie...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2013-03-01
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| Series: | AIP Advances |
| Online Access: | http://link.aip.org/link/doi/10.1063/1.4794953 |