Structural stability and O{sub 2} dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

Journal Article · Mon Jun 15 04:00:00 EDT 2015 · AIP Advances

DOI:https://doi.org/10.1063/1.4922841· OSTI ID:22493904

Yang, Mingye; Wang, Lu; Li, Min; Hou, Tingjun; Li, Youyong ^[1]

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1. Functional Nano & Soft Materials Laboratory (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123 (China)

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 N-doped graphene are studied. The TM atoms at N{sub 4}V {sub 2} forming a 4N-centered structure shows the strongest binding and the binding energies are more than 7 eV. Finally, we investigate the catalytic performance of N-doped graphene with and without TM embedding for O{sub 2} dissociation, which is a fundamental reaction in fuel cells. Compared to the pyridinic-N, the graphitic-N is more favorable to dissociate O{sub 2} molecules with a relatively low reaction barrier of 1.15 eV. However, the catalytic performance on pyridinic-N doped structure can be greatly improved by embedding TM atoms, and the energy barrier can be reduced to 0.61 eV with V atom embedded. Our results provide the stable structure of N-doped graphene and its potential applications in the oxygen reduction reactions.

• OSTI ID: 22493904
• Journal Information: AIP Advances, Journal Name: AIP Advances Journal Issue: 6 Vol. 5; ISSN AAIDBI; ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BINDING ENERGY
COMPARATIVE EVALUATIONS
CRYSTAL STRUCTURE
DISSOCIATION
DOPED MATERIALS
EV RANGE
GRAPHENE
GRAPHITE
MOLECULES
NITROGEN
OXYGEN
PERFORMANCE
PHASE STABILITY
REDUCTION
TRANSITION ELEMENTS