Si doped T-graphene: a 2D lattice as an anode electrode in Na ion secondary batteries
Heteroatom doping into 2-dimensional lattices of materials such as graphene brings revolutionary reform in the field of materials endowing the parent material with remarkable properties. Herein, a state-of-the-art 2-dimensional carbon lattice doped by Si atoms, Si doped T-graphene (t-SiC 3 ), has be...
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Published in | New journal of chemistry Vol. 46; no. 2; pp. 9718 - 9726 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
Cambridge
Royal Society of Chemistry
23.05.2022
|
Subjects | |
Online Access | Get full text |
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Summary: | Heteroatom doping into 2-dimensional lattices of materials such as graphene brings revolutionary reform in the field of materials endowing the parent material with remarkable properties. Herein, a state-of-the-art 2-dimensional carbon lattice doped by Si atoms, Si doped T-graphene (t-SiC
3
), has been reported and its application as an anode electrode material in secondary Na ion batteries has been demonstrated. A detailed theoretical investigation following density functional theory establishes the geometric, physical, and chemical domains of the monolayer. The metallic nature of the monolayer verified by the density of states adds up to its advantage of being used as the electrode. Moreover, efficient adsorption in addition to easy diffusion emphasizes the high rate kinetics of the monolayer. Efficient charge redistribution is achieved signifying energetically stable adsorption of Na ions during the electrochemical half cell cycle. For practical realization, an efficient storage capacity of 686 mA h g
−1
along with a lower energy barrier of 0.3 eV for Na ion diffusion is obtained. Further, the average voltage of 0.2 V calculated for t-SiC
3
renders its efficacy to be used as an anode material in reversible Na ion batteries. The properties underlying t-SiC
3
extend its potential for a wide spectrum of applications.
Heteroatom doping into 2-dimensional lattices of materials such as graphene brings revolutionary reform in the field of materials endowing the parent material with remarkable properties. |
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Bibliography: | monolayer and the stepwise formation of layers of adsorbed Na ions on the monolayer surface, respectively. See DOI Electronic supplementary information (ESI) available: Fig. S1 and S2 showing the energy barrier profiles for different pathways considered for Na ion diffusion across the t-SiC https://doi.org/10.1039/d2nj01009g 3 |
ISSN: | 1144-0546 1369-9261 |
DOI: | 10.1039/d2nj01009g |