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Effects of heteroatom doping on the performance of graphene in sodium-ion batteries: A density functional theory investigation
- Source :
- Carbon. 140:276-285
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- Heteroatom doped-graphene is a potential candidate as an anode material in sodium-ion batteries (SIBs). However, one of the major issues holding back its development is that a complete understanding of the doping effects accounting for the Na-ion storage of heteroatom-doped graphene has remained elusive. In this work, first principles calculations have been conducted to systematically investigate the electronic and geometric effects in various heteroatom-doped graphene. Graphene doping with pyridinic-N, pyrrolic-N, F and B improves the electrochemical Na storage due to the electronic effect which originates from electron deficient sites (i.e. defects or electron deficient atoms). On the other hand, P doping improves the Na storage ability of graphene due to the geometric effect caused by bond length mismatch. In contrast, the introduction of graphitic-N and S into graphene is inefficient for Na storage because of their inability to accept electrons from Na. Interestingly, the diffusion energy barriers obtained for Na on doped graphene are lower than that for the pristine graphene. Furthermore, co-doping strategy is predicted to achieve even better Na storage capacity due to the synergistic effect.
- Subjects :
- Materials science
Graphene
Doping
Heteroatom
Sodium-ion battery
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
Electrochemistry
01 natural sciences
0104 chemical sciences
law.invention
Anode
law
Chemical physics
Electronic effect
General Materials Science
Density functional theory
0210 nano-technology
Subjects
Details
- ISSN :
- 00086223
- Volume :
- 140
- Database :
- OpenAIRE
- Journal :
- Carbon
- Accession number :
- edsair.doi...........398d3ff7dc1ddb9a9e80e17c2a5e91f4