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dc.contributor.authorBanerjee, Swastika
dc.contributor.authorNeihsial, Siamkhanthang
dc.contributor.authorPati, Swapan Kumar
dc.identifier.citationBanerjee, S.; Neihsial, S.; Pati, S. K., First-principles design of a borocarbonitride-based anode for superior performance in sodium-ion batteries and capacitors. Journal of Materials Chemistry A 2016, 4 (15), 5517-5527
dc.identifier.citationJournal of Materials Chemistry Aen_US
dc.descriptionRestricted Accessen_US
dc.description.abstractThree fundamental challenges for the development of technologically relevant sodium-ion batteries (SIB) and sodium-ion capacitors (SIC) are the lower cell voltage, decreased ionic-diffusivity and larger volume of sodium-ions relative to their lithium-ion analogues. Using first-principles computation, we show that two-dimensional BxCyNz with nitrogen-excess trigonal BxNz-domain (T-N) meets the requirements of a superior anode for SIB. Variation in the shape of the BxNz-domain and B-N charge-imbalance in BxCyNz results in tunable anodic properties. Monolayer T-N-sheet can store Na(Li) up to Na2.2C6(Li1.8T6) composition, which corresponds to a specific capacity as high as 810(668) mA h g(-1) for SIB(LIB). The average open circuit voltage is similar to 1.25 V vs. Na/Na+ for a wide range of chemical stoichiometries of NaxTN, which is also beneficial to the overall cell-voltage. The enhanced electronic transport and fast diffusion kinetics of the Na-ions is particular for the T-N-anode, which can result in high power efficiency in SIB, even better than that of graphite electrode in conventional LIB. Charge-storage upon layer-wise accumulation of Na-ions on the T-N surface is also appealing for application to sodium-ion capacitors, as an alternative to lithium-ion capacitors. These features are in contrast to conventional layered materials, where the voltage drops quickly as Na-ions are removed from the matrix. Hence, this article may serve as a guide for designing borocarbonitride electrodes for SIB(SIC) with controlled experimental behaviour.en_US
dc.publisherRoyal Society of Chemistryen_US
dc.rights@Royal Society of Chemistry, 2016en_US
dc.subjectEnergy & Fuelsen_US
dc.subjectMaterials Scienceen_US
dc.subjectRate Capabilityen_US
dc.subjectAtomic Layersen_US
dc.titleFirst-principles design of a borocarbonitride-based anode for superior performance in sodium-ion batteries and capacitorsen_US
Appears in Collections:Research Articles (Swapan Kumar Pati)

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