Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study
By using first-principles calculations, we investigate the structural stability of nitrogen-doped (N-doped) graphene with graphitic-N, pyridinic-N and pyrrolic-N, and the transition metal (TM) atoms embedded into N-doped graphene. The structures and energetics of TM atoms from Sc to Ni embedded into...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2015-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4922841 |