Regulation of surface oxygen activity in Li-rich layered cathodes using band alignment of vanadium phosphate surface coatings

Jenkins, T.R.; Alarco, José A.; Cowie, Bruce C. C.

doi:10.1039/d2ta05606b

Cited by 10 publications

(5 citation statements)

References 104 publications

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“…For example, the surface properties of transition metal phosphates [3][4][5][6][7][8], have been used as coating layers on current commercially attractive battery materials [8][9][10]. Predictions on alignment of band structures have been modelled for Li-Mn-rich NMC materials [11] with coatings based on alkali vanadium phosphate materials, such as Li3V2(PO4)3 (LVP) and Na3V2(PO4)3 (NVP) [9][10][11]. These predictions have been confirmed experimentally using very simple synthesis methods.…”

Section: Figure 2 Optical Absorption Of Lfp and Fp Materials (Left)mentioning

confidence: 87%

“…Results from various experimental techniques are summarised in the following sections. These results have been described in greater detail in the original published articles [3][4][5][6][7][8][9][10][11]22]. Please refer to these articles for detailed descriptions of the techniques and for additional related results not provided here.…”

Section: Methodsmentioning

confidence: 99%

“…This preference was based on properties that arise from Li-depleted surface layers, a phenomenom unrecognised by the community until we provided unequivocal evidence for such surface depletion [3][4][5][6]. Note the enhanced voltage plateau, representing ~25% increased capacity retention after 300 cycles and higher capacities at faster discharge rates for coated versions of these materials (adapted from [11]).…”

Section: Figure 2 Optical Absorption Of Lfp and Fp Materials (Left)mentioning

confidence: 96%

“…In the future, computational modelling will be ubiquitous for R&D on all materials to guide syntheses and to assist with interpretation of experimental results. We present two case studies of our DFT investigations on practical materials in the fields of battery materials [3][4][5][6][7][8][9][10][11] and superconductivity [12][13][14][15][16][17][18][19][20][21][22][23], validated by comparing predicted property values with experimentally measured values. To achieve this outcome, we use an extensive combination of advanced characterization techniques including X-ray Photoemission Spectroscopy (XPS), Electron Energy Loss Spectroscopy (EELS) and Terahertz/Far Infra-Red Spectroscopy…”

Section: Introductionmentioning

confidence: 99%

“…Figure 4. Voltage and discharge cycling capacity at 1C (Left) and discharge rate capacity (Right) for pristine Li-Mn-rich NMC (PR-LLO) and vanadium phosphate coated cathode material (LVP-LLO and NVP-LLO).Note the enhanced voltage plateau, representing ~25% increased capacity retention after 300 cycles and higher capacities at faster discharge rates for coated versions of these materials (adapted from[11]). …”

mentioning

confidence: 99%

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DFT techniques for resolution of significant practical materials problems

Alarco,

Mackinnon

2023

J. Phys.: Conf. Ser.

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Significant examples are presented on the capacity to predict properties of practical materials and to understand fundamental properties by informed use of Density Functional Theory (DFT) computational techniques. An example in the field of battery materials, involves understanding surface phenomena via a combination of multiple experimental techniques and DFT calculations of electronic band structures (EBS). This approach delivered significantly improved cycle life of battery cathode materials. Another example is from the field of superconductivity. In this case, analysis of results from advanced experimental techniques, interpreted with the assistance of DFT calculations, reveals that crystal symmetries of superconductors are different to the general space group symmetry routinely used. The insight on fundamental properties gained from precise DFT calculations is unparalleled and accelerates research progress. The importance of calibration that enables accurate and realistic DFT approaches to modelling, combined with regular experimental validation, cannot be overstated.

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Section: Figure 2 Optical Absorption Of Lfp and Fp Materials (Left)mentioning

confidence: 87%

Section: Methodsmentioning

confidence: 99%

Section: Figure 2 Optical Absorption Of Lfp and Fp Materials (Left)mentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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DFT techniques for resolution of significant practical materials problems

Alarco,

Mackinnon

2023

J. Phys.: Conf. Ser.

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Modification of Lithium‐Rich Manganese Oxide Materials: Coating, Doping and Single Crystallization

Li,

Zhang,

Liang

et al. 2024

Batteries & Supercaps

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The increasing demand for portable electronics, electric vehicles and energy storage devices has spurred enormous research efforts to develop high‐energy‐density advanced lithium‐ion batteries (LIBs). Lithium‐rich manganese oxide (LRMO) is considered as one of the most promising cathode materials because of its high specific discharge capacity (>250 mAh g⁻¹), low cost, and environmental friendliness, all of which are expected to propel the commercialization of lithium‐ion batteries. However, practical applications of LRMO are still limited by low coulombic efficiency, significant capacity and voltage decay, slow reaction kinetics, and poor rate performance. This review focus on recent advancements in the modification methods of LRMO materials, systematically summarizing surface coating with different physical properties (e.g., oxides, metal phosphates, metal fluorides, carbon, conductive polymers, lithium compound coatings, etc.), ion doping with different doping sites (Li sites, TM sites, O sites, etc.), and single crystal structures. Finally, the current states and issues, key challenges of the modification of LRMO are discussed, and the perspectives on the future development trend base on the viewpoint of the commercialization of LRMO are also provided.

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Comprehensive Review of Li‐Rich Mn‐Based Layered Oxide Cathode Materials for Lithium‐Ion Batteries: Theories, Challenges, Strategies and Perspectives

Chen,

Xia,

2024

ChemSusChem

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Lithium‐rich manganese‐based layered oxide cathode materials (LLOs) have always been considered as the most promising cathode materials for achieving high energy density lithium‐ion batteries (LIB). However, LLOs often face some key problems, such as low initial coulombic efficiency, capacity/voltage decay, poor rate performance and poor cycle stability. It seriously shortens the lifespan of lithium‐ion batteries and hinder the large‐scale commercial application of LLOs. Herein, firstly, the basic theories of LLOs were systematically reviewed, including the structural characteristics, the working mechanism of LLOs, the preparation methods of LLOs (liquid phase co‐precipitate method, sol‐gel method, hydrothermal synthesis method, solid phase method, low heat solid phase method etc,.), and electrochemical characteristics of LLOs (first charge discharge characteristics and reversible efficiency, cycling performance, high and low temperature performance and thermal stability etc,.). Then, key challenges faced by LLOs were systematically discussed. Finally, the LLOs modification strategies used to address these challenges (element doping, surface modification, defect engineering, structural and morphological control etc,.) were elaborated in detail. This important review provides potential insights and directions for further improving electrochemical performance of LLOs, and provides necessary theoretical basis for accelerating the large‐scale commercial application of LLOs. It possesses important scientific research value and far‐reaching social significance.

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Regulation of surface oxygen activity in Li-rich layered cathodes using band alignment of vanadium phosphate surface coatings

Abstract: With a specific energy density >250mAhg-1, Li-rich layered transition metal oxides (LLOs) are one of the most promising cathode materials for commercial higher energy density Lithium-ion batteries (LIBs). However, oxygen...

Cited by 10 publications

References 104 publications

DFT techniques for resolution of significant practical materials problems

DFT techniques for resolution of significant practical materials problems

Modification of Lithium‐Rich Manganese Oxide Materials: Coating, Doping and Single Crystallization

Comprehensive Review of Li‐Rich Mn‐Based Layered Oxide Cathode Materials for Lithium‐Ion Batteries: Theories, Challenges, Strategies and Perspectives

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