Two-dimensional titanium carbide (TiCT) MXenes to inhibit the shuttle effect in sodium sulfur batteries
Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. However, one of the main technical challenges of RT-NSBs is the shuttle effect...
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Published in | Physical chemistry chemical physics : PCCP Vol. 24; no. 7; pp. 4187 - 4195 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
England
Royal Society of Chemistry
16.02.2022
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Subjects | |
Online Access | Get full text |
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Abstract | Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. However, one of the main technical challenges of RT-NSBs is the shuttle effect by which active redox intermediates (
i.e.
, sodium polysulfides Na
2
S
n
,
n
= 1-8) are dissolved in electrolytes, which hamper the battery reversibility. The interfacial interplays between Na
2
S
n
and the electrodes (or electrolytes) at the atomic level thus play an intrinsic role in elucidating the shuttle effect. This work reports the
ab initio
calculations to unravel the suppression of the shuttle effect using titanium carbide MXenes (Ti
3
C
2
T
x
, T
x
= F, O) as the cathode additives. The findings reveal that the shuttle phenomenon is efficiently resolved because the immense chemical bonding of Na
2
S
n
-Ti
3
C
2
T
x
interfaces competitively surpasses the binding magnitudes of Na
2
S
n
-electrolyte interaction. The analysis of the electronic density of states and charge density further manifests that there is charge donation from the Na-3s orbital of Na
2
S
n
to the unfilled F(O)-2p orbitals of metallic Ti
3
C
2
T
x
. The metallicity of the Ti
3
C
2
T
x
remains preserved during the entire course of the redox process, ensuring the rapid electrochemical kinetics. Furthermore, the presence of Ti
3
C
2
T
x
additives drastically reduces the dissociation barrier of the final redox product Na
2
S, yielding the efficient utilization of sulfur during the discharge process. This work has proposed the unexplored functionality of Ti
3
C
2
T
x
as the anchoring materials for RT-NSBs.
Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. |
---|---|
AbstractList | Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. However, one of the main technical challenges of RT-NSBs is the shuttle effect by which active redox intermediates (
, sodium polysulfides Na
S
,
= 1-8) are dissolved in electrolytes, which hamper the battery reversibility. The interfacial interplays between Na
S
and the electrodes (or electrolytes) at the atomic level thus play an intrinsic role in elucidating the shuttle effect. This work reports the
calculations to unravel the suppression of the shuttle effect using titanium carbide MXenes (Ti
C
T
, T
= F, O) as the cathode additives. The findings reveal that the shuttle phenomenon is efficiently resolved because the immense chemical bonding of Na
S
-Ti
C
T
interfaces competitively surpasses the binding magnitudes of Na
S
-electrolyte interaction. The analysis of the electronic density of states and charge density further manifests that there is charge donation from the Na-3s orbital of Na
S
to the unfilled F(O)-2p orbitals of metallic Ti
C
T
. The metallicity of the Ti
C
T
remains preserved during the entire course of the redox process, ensuring the rapid electrochemical kinetics. Furthermore, the presence of Ti
C
T
additives drastically reduces the dissociation barrier of the final redox product Na
S, yielding the efficient utilization of sulfur during the discharge process. This work has proposed the unexplored functionality of Ti
C
T
as the anchoring materials for RT-NSBs. Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. However, one of the main technical challenges of RT-NSBs is the shuttle effect by which active redox intermediates ( i.e. , sodium polysulfides Na 2 S n , n = 1-8) are dissolved in electrolytes, which hamper the battery reversibility. The interfacial interplays between Na 2 S n and the electrodes (or electrolytes) at the atomic level thus play an intrinsic role in elucidating the shuttle effect. This work reports the ab initio calculations to unravel the suppression of the shuttle effect using titanium carbide MXenes (Ti 3 C 2 T x , T x = F, O) as the cathode additives. The findings reveal that the shuttle phenomenon is efficiently resolved because the immense chemical bonding of Na 2 S n -Ti 3 C 2 T x interfaces competitively surpasses the binding magnitudes of Na 2 S n -electrolyte interaction. The analysis of the electronic density of states and charge density further manifests that there is charge donation from the Na-3s orbital of Na 2 S n to the unfilled F(O)-2p orbitals of metallic Ti 3 C 2 T x . The metallicity of the Ti 3 C 2 T x remains preserved during the entire course of the redox process, ensuring the rapid electrochemical kinetics. Furthermore, the presence of Ti 3 C 2 T x additives drastically reduces the dissociation barrier of the final redox product Na 2 S, yielding the efficient utilization of sulfur during the discharge process. This work has proposed the unexplored functionality of Ti 3 C 2 T x as the anchoring materials for RT-NSBs. Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. However, one of the main technical challenges of RT-NSBs is the shuttle effect by which active redox intermediates ( i.e. , sodium polysulfides Na 2 S n , n = 1–8) are dissolved in electrolytes, which hamper the battery reversibility. The interfacial interplays between Na 2 S n and the electrodes (or electrolytes) at the atomic level thus play an intrinsic role in elucidating the shuttle effect. This work reports the ab initio calculations to unravel the suppression of the shuttle effect using titanium carbide MXenes (Ti 3 C 2 T x , T x = F, O) as the cathode additives. The findings reveal that the shuttle phenomenon is efficiently resolved because the immense chemical bonding of Na 2 S n –Ti 3 C 2 T x interfaces competitively surpasses the binding magnitudes of Na 2 S n –electrolyte interaction. The analysis of the electronic density of states and charge density further manifests that there is charge donation from the Na-3s orbital of Na 2 S n to the unfilled F(O)-2p orbitals of metallic Ti 3 C 2 T x . The metallicity of the Ti 3 C 2 T x remains preserved during the entire course of the redox process, ensuring the rapid electrochemical kinetics. Furthermore, the presence of Ti 3 C 2 T x additives drastically reduces the dissociation barrier of the final redox product Na 2 S, yielding the efficient utilization of sulfur during the discharge process. This work has proposed the unexplored functionality of Ti 3 C 2 T x as the anchoring materials for RT-NSBs. Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural abundance of the electrode materials and impressive energy density. However, one of the main technical challenges of RT-NSBs is the shuttle effect by which active redox intermediates (i.e., sodium polysulfides Na2Sn, n = 1–8) are dissolved in electrolytes, which hamper the battery reversibility. The interfacial interplays between Na2Sn and the electrodes (or electrolytes) at the atomic level thus play an intrinsic role in elucidating the shuttle effect. This work reports the ab initio calculations to unravel the suppression of the shuttle effect using titanium carbide MXenes (Ti3C2Tx, Tx = F, O) as the cathode additives. The findings reveal that the shuttle phenomenon is efficiently resolved because the immense chemical bonding of Na2Sn–Ti3C2Tx interfaces competitively surpasses the binding magnitudes of Na2Sn–electrolyte interaction. The analysis of the electronic density of states and charge density further manifests that there is charge donation from the Na-3s orbital of Na2Sn to the unfilled F(O)-2p orbitals of metallic Ti3C2Tx. The metallicity of the Ti3C2Tx remains preserved during the entire course of the redox process, ensuring the rapid electrochemical kinetics. Furthermore, the presence of Ti3C2Tx additives drastically reduces the dissociation barrier of the final redox product Na2S, yielding the efficient utilization of sulfur during the discharge process. This work has proposed the unexplored functionality of Ti3C2Tx as the anchoring materials for RT-NSBs. |
Author | Thatsami, N Umer, R Hussain, T Kaewmaraya, T Moontragoon, P Tangpakonsab, P |
AuthorAffiliation | Khalifa University of Science and Technology School of Chemical Engineering The University of Queensland NANOTEC-KKU RNN on Nanomaterials Research and Innovation for Energy Institute of Nanomaterials Research and Innovation for Energy (IN-RIE) Department of Aerospace Engineering School of School of Science and Technology St Lucia University of New England Armidale Department of Physics Khon Kaen University |
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BackLink | https://www.ncbi.nlm.nih.gov/pubmed/35113122$$D View this record in MEDLINE/PubMed |
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CitedBy_id | crossref_primary_10_1016_j_inoche_2024_112362 crossref_primary_10_1016_j_jpowsour_2023_233298 crossref_primary_10_1039_D2CP02557D crossref_primary_10_1039_D2NR05930D crossref_primary_10_1039_D2CP05366G crossref_primary_10_1021_acs_jpcc_2c05223 crossref_primary_10_1002_adfm_202302626 crossref_primary_10_1039_D3NJ03271J crossref_primary_10_1016_j_jpowsour_2023_233639 crossref_primary_10_1039_D2SE01525K |
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Snippet | Room-temperature sodium sulfur batteries (RT-NSBs) are among the promising candidates for large-scale energy storage applications because of the natural... |
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SubjectTerms | Additives Charge density Chemical bonds Electrode materials Electrolytes Energy storage Flux density Metallicity MXenes Room temperature Sodium Sodium sulfide Sodium sulfur batteries Storage batteries Sulfur Titanium carbide |
Title | Two-dimensional titanium carbide (TiCT) MXenes to inhibit the shuttle effect in sodium sulfur batteries |
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