Insight into fast Li diffusion in Li-excess spinel lithium manganese oxide

Xiao, Wenlei; Xin, Chao; Li, Sibai; Jie, Jianshu; Gu, Ying; Zheng, Jiaxin; Pan, Feng

doi:10.1039/c8ta01428k

Cited by 51 publications

(26 citation statements)

References 40 publications

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“…Comparing our results for the various charge carriers indicates that Zn 2+ and Al 3+ are of small size and only show very limited covalent character. Thus if the site preference of these charge carriers could be positively affected, e.g., by doping the Sc gate sites by other (transition) metals (Xiao et al, 2018), a high ion mobility for the Zn 2+ ion seems possible.…”

Section: Resultsmentioning

confidence: 99%

Screening of Charge Carrier Migration in the MgSc2Se4 Spinel Structure

et al. 2020

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Periodic density functional theory calculations have been performed to study the migration of various charge carriers in spinel-type MgSc 2 Se 4. This compound exhibits low barriers for Mg ion diffusion, making it a potential candidate for solid electrolytes in Mg-ion batteries. In order to elucidate the decisive factors for the ion mobility in spinel-type phases, the diffusion barriers of other mono-and multivalent ions (Li + , Na + , K + , Cs + , Zn 2+ , Ca 2+ , and Al 3+) in the MgSc 2 Se 4 framework have been determined as well. This allows for disentangling structural and chemical factors, showing that the ion mobility is not solely governed by size and charge of the diffusing ions. Finally, our results suggest that charge redistribution and rehybridization caused by the migration of the multivalent ions increase the resulting migration barriers.

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Section: Resultsmentioning

confidence: 99%

Screening of Charge Carrier Migration in the MgSc2Se4 Spinel Structure

et al. 2020

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“…Fig. 6 compares the energy barriers in our model system with computed data available in literature for well known intercalation materials, including layered (LiMO 2 for M ¼ Ti, V, Cr, Ni, 40 Co, 41 Li(Ni 0.5 Mn 0.5 )O 2 , 42 and Li(Ni x Mn y Co z )O 2 (NMC) 43 ), spinel (Li 1+x Mn 2Àx O 4 (x ¼ 0, 0.125), 44 Li x TiS 2 , 18 and LiNi 0.5 Mn 1.5 O 4 ), 45 and olivine (LiM(¼Mn, Fe, Co, Ni)PO 4 (ref. 46) and Li 1+x Fe 1Àx PO 4 , which contains Li-excess on the Fe sites of LiFePO 4 ) 47 systems.…”

Section: Discussionmentioning

confidence: 97%

Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

et al. 2020

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“…The usual U value 3.8 or 4.2 eV used in LiMn 2 O 4 calculations can't repeat the experimental average voltage 2.8 V and overestimates the average voltage to 3.5 eV. [ 19,20 ]…”

Section: Methodsmentioning

confidence: 99%

Double the Capacity of Manganese Spinel for Lithium‐Ion Storage by Suppression of Cooperative Jahn–Teller Distortion

Zuo

et al. 2020

Advanced Energy Materials

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The relatively low capacity and capacity fade of spinel LiMn2O4 (LMO) limit its application as a cathode material for lithium‐ion batteries. Extending the potential window of LMO below 3 V to access double capacity would be fantastic but hard to be realized, as it will lead to fast capacity loss due to the serious Jahn–Teller distortion. Here using experiments combined with extensive ab initio calculations, it is proved that there is a cooperative effect among individual Jahn–Teller distortions of Mn3+O6 octahedrons in LMO, named as cooperative Jahn–Teller distortion (CJTD) in the text, which is the difficulty to access the capacity beyond one lithium intercalation. It is further proposed that the cationic disordering (excess Li at Mn sites and Li/Mn exchange) can intrinsically suppress the CJTD of Mn3+O6 octahedrons. The cationic disordering can break the symmetry of Mn3+ arrangements to disrupt the correlation of distortions arising from individual JT centers and prevent the Mn3+O bonds distorting along one direction. Interestingly, with the suppressed CJTD, the original octahedral vacancies in spinel LMO are activated and can serve as extra Li‐ion storage sites to access the double capacity with good reversible cycling stability in microsized LMO.

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Insight into fast Li diffusion in Li-excess spinel lithium manganese oxide

Abstract: Li-excess configuration can enhance Li diffusion by introducing two fast channels in spinel lithium manganese oxide.

Cited by 51 publications

References 40 publications

Screening of Charge Carrier Migration in the MgSc2Se4 Spinel Structure

Screening of Charge Carrier Migration in the MgSc2Se4 Spinel Structure

Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

Double the Capacity of Manganese Spinel for Lithium‐Ion Storage by Suppression of Cooperative Jahn–Teller Distortion

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