First-Principles Study of H<sup>+</sup> Intercalation in Layer-Structured LiCoO<sub>2</sub>

Gu, Xiao; Liu, Jinlong; Yang, Jihui; Xiang, Hongjun; Gong, X. G.; Xia, Yongyao

doi:10.1021/jp202846p

Cited by 79 publications

(67 citation statements)

References 20 publications

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“…Our group reported the unstable electrochemical performance of LiCoO 2 in aqueous electrolyte solution (1 M Li 2 SO 4 ) with different pH values (see Figure 4 ). [ 12 ] Our fi rst-principles study showed that the substitutional hydrogen ions are bonded to the oxygen atoms via H-O bonds, displacing the hydrogen atoms from the centers of the oxygen octahedrons. LiCoO 2 is not electrochemically stable in electrolytic solutions with pH values less than 9, but it becomes stable with pH values above 11.…”

Section: Layered Lithium Intercalation Compoundmentioning

confidence: 92%

“…Recently, Liu et al [ 19 ] have found modifying LiFePO 4 with CeO 2 provides a good electrical contact between oxides. [ 12 ] Copyright 2011, American Chemical Society. Okada et al [ 20 ] reported the electrochemical performance of LiMn 0.05 Ni 0.05 Fe 0.9 PO 4 as the cathode, coupled with a NASICON (sodium super ionic conductor)-type anode (LiTi 2 (PO 4 ) 3 ) in Li 2 SO 4 aqueous electrolyte.…”

Section: Progress Reportmentioning

confidence: 99%

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Recent Progress in Aqueous Lithium‐Ion Batteries

Wang

Xia

2012

Advanced Energy Materials

525

358

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Building a low-carbon society supported by sustainable energy is a worldwide topic. The aqueous lithium-ion battery (LIB) has been demonstrated to be one of the most promising stationary power sources for sustainable energies such as wind and solar power. The aqueous LIB may solve both the safety problem associated with the lithium-ion batteries which use highly toxic and fl ammable organic solvents, and the poor cycling life associated with commercialized aqueous rechargeable batteries including lead-acid and nickelmetal-hydride systems. During the past decades, many efforts have been made to improve the performance of the aqueous lithium-ion battery. The present work reviews the latest advances in the exploration and development of battery systems and relative materials. Also the main approaches, achievements, and challenges in this fi eld are briefl y commented on and discussed.

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Section: Layered Lithium Intercalation Compoundmentioning

confidence: 92%

Section: Progress Reportmentioning

confidence: 99%

Recent Progress in Aqueous Lithium‐Ion Batteries

Wang

Xia

2012

Advanced Energy Materials

525

358

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“…The potential V (relative to sodium metal) was determined by the equation

V = ([], E_{{normalNa}_{x} normalNiFe {(CN)}_{6}} + E_{(2 - x) normalNa} - E_{{normalNa}_{2} normalNiFe {(CN)}_{6}}) / n

where

E_{{Na}_{x} NiFe {(CN)}_{6}}

and

E_{{Na}_{2} NiFe {(CN)}_{6}}

are the total energy of Na x NiFe(CN) 6 and Na 2 NiFe(CN) 6 , respectively. E Na is the energy of one sodium atom in the metal sodium and n is the number of sodium ions embedded into Na 2 NiFe(CN) 6 .…”

Section: Methodsmentioning

confidence: 99%

Structure Distortion Induced Monoclinic Nickel Hexacyanoferrate as High‐Performance Cathode for Na‐Ion Batteries

Wan

Huang

et al. 2018

Advanced Energy Materials

115

108

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Prussian blue analogs with an open framework are ideal cathodes for Na‐ion batteries. A superior high‐rate and highly stable monoclinic nickel hexacyanoferrate (NiHCF‐3) is synthesized via a facile one‐step crystallization‐controlled co‐precipitation method. It gives a high specific capacity of 85.7 mAh g−1, nearly to its theoretical value. It also exhibits an excellent rate capability with a high capacity retention ratio of 78% at 50 C and a stable cycling performance over 1200 cycles. Through the ex situ X‐ray diffraction and pair distribution function measurements, it is found that the monoclinic structure with distorted framework is greatly related to the high Na content. The electronic structure studies by density functional theory (DFT) calculation demonstrate that NiHCF‐3 deformation promotes the framework conductivity and improves the electrochemical activity of Fe, which results in an ultrahigh‐rate performance of monoclinic phase. Furthermore, the high‐quality monoclinic (NiHCF‐3) exhibits excellent compatibility with both hard carbon and NaTi2(PO4)3 anodes in full cells, which shows great prospects for the application in the large‐scale energy storage systems.

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“…These side reactions have several important consequences: (1) the cell should contain an electrolyte reservoir to compensate for electrolyte consumption, (2) significant local fluctuation of pH may arise which can favor corrosions of AM and current collectors as well as proton cointercalation reactions (the latter was shown to significantly increase the diffusion barrier for the lithium ions 106 ). These side reactions have several important consequences: (1) the cell should contain an electrolyte reservoir to compensate for electrolyte consumption, (2) significant local fluctuation of pH may arise which can favor corrosions of AM and current collectors as well as proton cointercalation reactions (the latter was shown to significantly increase the diffusion barrier for the lithium ions 106 ).…”

Section: Electrolytesmentioning

confidence: 99%