声明
摘要
ABSTRACT
CONTENTS
Chapter 1 Introduction
1．1 Background and overview
1．2 Carbon nanostructures for catalyst and catalyst support
1．2．1 Graphene
1．2．2 Carbon-nanotubes
1．3 Halogenation，a versatileway to tune the properties of NCMs
1．3．1 Halogenated NCMs(CaXb，X=F，Cl，Br，I；a≠b)
1．3．2 Chlorinated NCM(CaClb，a≠b)
1．3．3 Brominated NCM(CaBrb，a≠b)
1．3．4 Iodinated NCM(CaIb，a≠b)
1．4 Nitrogen and boron doping further tune the properties of the halogenated-NCMs
1．4．1 Nitrogen dopant in halogenated-NCMs
1．4．2 Boron dopant in halogenated-NCMs
1．5 Halogenated-NCM as metal free catalyst for Li-S Batteries
1．6 Metal supported halogenated NCM for oxygen reduction reaction(OAR)
1．7 Significance of the dissertation and design route
1．7．1 Research problems and design route
1．7．2 Significance of the dissertation and purpose
1．8 Thesis outline and research flow chart
Chapter 2 Theoretical tools
2．1 Methodology and theoretical tools
2．1．1 Density functional theory(DFT)
2．1．2 Schr(o)dinger equation
2．1．3 Born-Oppenheimer approximation
2．1．4 Honenberg-Kohn theorem
2．1．5 Kohn-Sham equations
2．1．6 Exchange and correlation
2．1．7 Plane wave functions and Brillouin zone samplings
2．2 Computational methods
2．3 Instruments
Chapter 3 Halogenation of graphene triggered by heteroatom doping
3．1 Introduction
3．2 Computational methods
3．3 Results and discussion
3．3．1 Halogen adsorption on pristine graphene
3．3．2 Halogen adsorption on boron and nitrogen-doped graphene
3．3．3 Halogen dissociation and dissociation barrier
3．4 Summary
Chapter 4 Halogenated graphene as cathodes for high performance Li-S batteries
4．1 Introduction
4．2 Computational methods
4．3 Results and discussion
4．3．1 Halogen doped graphene with sulfur containing clusters
4．3．2 Halogen-boron dual doped graphene with sulfur containing clusters
4．4 Summary
Chapter 5 Halogen-doped SWNT supported iron single atom catalysts for small molecules adsorption and oxygen reduction reaction
5．1 Introduction
5．2 Computational methods
5．3 Results and discussion
5．3．1 Geometric structures of Fe on SWNT and X-SWNT
5．3．2 Adsorption of small molecules on Fe-SWNT
5．3．2 Adsorption of small molecules on Fe-X-SWNT
5．4 ORR performance on Fe-SWNT and Fe-X-SWNT
5．4．1 ORRreaction pathway on Fe-SWNT and Fe-X-SWNT
5．5 Summary
Chapter 6 Conclusion and perspectives
6．1 Conclusion
6．2 Perspectives
References
Acknowledgements
Author’s academic achievements during Ph．D．study
Author’s Profile
中国科学技术大学;
