Pre-sodiated Ti3C2Tx MXene structure and behavior as electrode for sodium-ion capacitors

Alexander Brady; Hsiu Wen Wang; Michael Naguib; Kun Liang; Van Quan Vuong; Robert Sacci; Kaitlyn Prenger; Matt Thompson; Ray Matsumoto; Peter Cummings; Stephan Irle

doi:10.1021/acsnano.0c09301

Pre-sodiated Ti3C2Tx MXene structure and behavior as electrode for sodium-ion capacitors

Alexander Brady, Hsiu Wen Wang, Michael Naguib, Kun Liang, Van Quan Vuong, Robert Sacci, Kaitlyn Prenger, Matt Thompson, Ray Matsumoto, Peter Cummings, Stephan Irle

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

Layered titanium carbide (Ti3C2Tx) MXene is a promising electrode material for use in next-generation electrochemical capacitors. However, the atomic-level information needed to correlate the distribution of intercalated cations with surface redox reactions, has not been investigated in detail. Herein we report on sodium preintercalated MXene with high sodium content (up to 2Na per Ti3C2Tx formula) using a solution of Na-biphenyl radical anion complex (E0 ≈ -2.6 SHE). Multiple sodiation sites and formation of a twodimensional sodium domain structure at interfaces/surfaces is identified through combined computational simulations with neutron pair distribution function analysis. The induced layer charges and the redox process characterized by the densityfunctional tight-binding method on a local scale are found to greatly depend on the location of sodium ions. Electrochemical testing of the pre-sodiated MXene as an electrode material in a sodium-ion capacitor shows excellent reversibility and promising performance, indicating the feasibility of chemical preintercalation as an approach to prepare MXene electrodes for ion capacitors.

Original language	English
Pages (from-to)	2994-3003
Number of pages	10
Journal	ACS Nano
Volume	15
Issue number	2
DOIs	https://doi.org/10.1021/acsnano.0c09301
State	Published - Feb 23 2021

Funding

This work was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. This research at ORNL’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. This research used resources of beamline 28-ID-1 (XPD) of the National Synchrotron Light Source II, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704.

Keywords

2D materials
CMD
DFTB
Ion intercalation
MXene
Neutron scattering

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10.1021/acsnano.0c09301

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title = "Pre-sodiated Ti3C2Tx MXene structure and behavior as electrode for sodium-ion capacitors",

abstract = "Layered titanium carbide (Ti3C2Tx) MXene is a promising electrode material for use in next-generation electrochemical capacitors. However, the atomic-level information needed to correlate the distribution of intercalated cations with surface redox reactions, has not been investigated in detail. Herein we report on sodium preintercalated MXene with high sodium content (up to 2Na per Ti3C2Tx formula) using a solution of Na-biphenyl radical anion complex (E0 ≈ -2.6 SHE). Multiple sodiation sites and formation of a twodimensional sodium domain structure at interfaces/surfaces is identified through combined computational simulations with neutron pair distribution function analysis. The induced layer charges and the redox process characterized by the densityfunctional tight-binding method on a local scale are found to greatly depend on the location of sodium ions. Electrochemical testing of the pre-sodiated MXene as an electrode material in a sodium-ion capacitor shows excellent reversibility and promising performance, indicating the feasibility of chemical preintercalation as an approach to prepare MXene electrodes for ion capacitors.",

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AU - Vuong, Van Quan

AU - Sacci, Robert

AU - Prenger, Kaitlyn

AU - Thompson, Matt

AU - Matsumoto, Ray

AU - Cummings, Peter

AU - Irle, Stephan

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N2 - Layered titanium carbide (Ti3C2Tx) MXene is a promising electrode material for use in next-generation electrochemical capacitors. However, the atomic-level information needed to correlate the distribution of intercalated cations with surface redox reactions, has not been investigated in detail. Herein we report on sodium preintercalated MXene with high sodium content (up to 2Na per Ti3C2Tx formula) using a solution of Na-biphenyl radical anion complex (E0 ≈ -2.6 SHE). Multiple sodiation sites and formation of a twodimensional sodium domain structure at interfaces/surfaces is identified through combined computational simulations with neutron pair distribution function analysis. The induced layer charges and the redox process characterized by the densityfunctional tight-binding method on a local scale are found to greatly depend on the location of sodium ions. Electrochemical testing of the pre-sodiated MXene as an electrode material in a sodium-ion capacitor shows excellent reversibility and promising performance, indicating the feasibility of chemical preintercalation as an approach to prepare MXene electrodes for ion capacitors.

AB - Layered titanium carbide (Ti3C2Tx) MXene is a promising electrode material for use in next-generation electrochemical capacitors. However, the atomic-level information needed to correlate the distribution of intercalated cations with surface redox reactions, has not been investigated in detail. Herein we report on sodium preintercalated MXene with high sodium content (up to 2Na per Ti3C2Tx formula) using a solution of Na-biphenyl radical anion complex (E0 ≈ -2.6 SHE). Multiple sodiation sites and formation of a twodimensional sodium domain structure at interfaces/surfaces is identified through combined computational simulations with neutron pair distribution function analysis. The induced layer charges and the redox process characterized by the densityfunctional tight-binding method on a local scale are found to greatly depend on the location of sodium ions. Electrochemical testing of the pre-sodiated MXene as an electrode material in a sodium-ion capacitor shows excellent reversibility and promising performance, indicating the feasibility of chemical preintercalation as an approach to prepare MXene electrodes for ion capacitors.

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Pre-sodiated Ti3C2Tx MXene structure and behavior as electrode for sodium-ion capacitors

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