Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo<sub>6</sub>S<sub>8</sub> cathode

Juran, Taylor R.; Smeu, Manuel

doi:10.1039/c7cp03378h

Cited by 45 publications

(54 citation statements)

References 42 publications

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“…The conversion reaction among Mo 6 S 8 , ZnMo 6 S 8 , and Zn 2 Mo 6 S 8 is reversible; however, the voltage (0.35 V) is too low. Furthermore, Juran et al used the density functional theory calculation to investigate the Chevrel phase Mo 6 S 8 intercalated with Zn 2+ ions, the results revealed that Zn intercalated with Mo 6 S 8 yielded a low voltage of 0.5 V . This fact makes Mo 6 S 8 unattractive as cathode material of ZIBs.…”

Section: Recent Progresses In Flexible Zibsmentioning

confidence: 99%

Flexible Zn‐Ion Batteries: Recent Progresses and Challenges

Zeng

Zhang

et al. 2019

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the developing trend of modern electronic technologies, [6] and significant efforts have been devoted to transforming these energy storage systems to their light, flexible, small, and thin counterparts. [7] The flexible battery market is forecast to increase rapidly from $69.6 million in 2015 to $958.4 million in 2022. [8] Lithium-ion batteries (LIBs) historically and presently dominant the markets of rechargeablebattery for portable devices because of the lightness of lithium and high energy density of the battery systems. [9,10] Nonetheless, LIBs are marred by the high cost and the shortage of lithium resources. Moreover, the aprotic electrolytes used in LIBs are generally toxic and flammable. This fact causes great safety issues for LIBs, especially when they are used in wearable/implantable applications in close contact with human body. It is highly challenging to assemble flexible LIBs due to the requirement of a highly reliable protective packaging to avoid the electrolyte leakage and reconcile with the washing need of wearable devices in practical applications. [3] Moreover, due to the high barrier encapsulation, the volumetric performance would be severely restricted, especially when LIBs are miniaturized. In this context, it is highly desirable to prepare flexible "beyond Li-based" batteries with safe, low-cost, and eco-friendly aqueous electrolytes. [11] As alternatives for LIBs, multivalent ion battery technologies (Zn-ion battery, ZIB, Mg-ion battery, and Al-ion battery) are of high interest for electrochemical energy storage. In comparison with LIBs operating with single-electron transfer, multivalent ion batteries employ multielectron transfer during the charge/ discharge processes, thus delivering much higher volumetric energy densities. [12][13][14] Since the first utilization of Zn in batteries in 1799, [15] Zn metal has captured increasing attention as an ideal anode material. In earlier studies, Zn anodes were widely explored in many alkaline battery systems, such as alkaline zinc-MnO 2 batteries, [16] zinc-nickel batteries, [17][18][19][20] zinc-silver batteries, [21] and zinc-air batteries. [22][23][24] Zn metal is able to offering both high gravimetric and high volumetric capacities (820 and 5855 mAh cm −3 ). [25] Moreover, Zn has the merits of low cost, low-toxicity, abundance in earth crust (≈300 times higher than for lithium), environmental benignity, easily recyclable, and intrinsic safety. [14,26] These advantages directly drove the recent renaissance of Zn anode based batteries. [15] However, the use of corrosive alkaline electrolyte leads to the Zn-dendritic (sharp, needle-like metallic protrusions) growth [27,28] and soluble ZnO 2 2− formation on Zn anode, which poison the cathode and result in the rapid capacity To keep pace with the increasing pursuit of portable and wearable electronics, it is urgent to develop advanced flexible power supplies. In this context, Zn-ion batteries (ZIBs) have garnered increasing attention as favorable energy storage devices for flexible electronics, ...

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Section: Recent Progresses In Flexible Zibsmentioning

confidence: 99%

Flexible Zn‐Ion Batteries: Recent Progresses and Challenges

Zeng

Zhang

et al. 2019

Small

443

307

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“…Many theoretical works have successfully described and predicted several physical properties of materials using HSE functional. [ 26–29 ] We, therefore, believe that the calculation results obtained from HSE functional are obviously more reliable than the DFT + U method.…”

Section: Resultsmentioning

confidence: 99%

“…Nowadays, the first-principles density functional calculations within the framework of hybrid functional are widely accepted to provide more accurate results than traditional local density approximation (LDA)/generalized gradient approximation (GGA) or LDA/GGA þ U. [26][27][28][29] Although several theoretical works based on DFT with hybrid functional have been carried to investigate the native point defects in α-Al 2 O 3 , [14,18,30] there is no relation between the defect and its optical property, which can help understanding the coloring of corundum at atomic scale. Therefore, we believe that the calculations with more accurate hybrid functional can help identify the actual ground-state configuration responsible for the blue coloring in sapphire.…”

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confidence: 99%

Hybrid‐Functional Study of Native Point Defects and Ti/Fe Impurities in α‐Al₂O₃

Palakawong

Sukharom

Limpijumnong

et al. 2020

Physica Status Solidi (b)

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Much research has been devoted to studying aluminum oxide (Al 2 O 3) because of its excellent physical properties, such as hardness, high thermal conductivity, high temperature operation, and coloring. [1,2] This make Al 2 O 3 suitable for a wide range of technological applications as well as gemstone industry. Normally, the most stable polymorph of aluminum oxide (Al 2 O 3) is α-Al 2 O 3 named corundum, which is transparent and colorless (for pure α-Al 2 O 3). However, in nature, α-Al 2 O 3 can occur in a variety of colors depending on the presence of impurities in crystals. [3] A variety of colors are known commonly as sapphire. These precious stones are classified according to their colors, e.g., red sapphire, yellow sapphire, blue sapphire, etc. It has been reported that the presence of chromium (Cr) in α-Al 2 O 3 is a cause of red color known as Ruby. [4,5] A small amount of titanium (Ti) impurity in α-Al 2 O 3 could make its color range from colorless to pale pink depending on its growth environment. [6] This causes the energy absorption ranging between 2.21 and 2.53 eV, where two absorption maxima at 2.25 and 2.56 eV are observed. [7] Ti-doped α-Al 2 O 3 is used in tunable solid-state laser applications, which can operate in the range from red to near-IR. [8] The cause of the energy absorption in this range was described by the transition of intravalence electrons arising within the metals, and the interaction with the phonon lattice is attributed to the cause of the energy absorption in this range. [8,9] Once Ti is incorporated into α-Al 2 O 3 , it would substitute for Al's site with 3þ oxidation state. However, it has been reported that Ti can also exist in 4þ oxidation state, but the concentration of Ti IV is quite low in natural sapphire. [9] Regarding iron (Fe)-doped α-Al 2 O 3 , its color can be in the range from yellow to green crystals, and it can be used in stress sensor and optical waveguide applications. [10] Furthermore, it has been

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“…Smeu et al. [ 104 ] further studied the insertion of two Ca 2+ in Mo 6 S 8 by calculation. The calculation showed that the voltage of inserting the first and the second Ca 2+ was 2.1 and 1.8 V, respectively.…”

Section: Cathode Materialsmentioning

confidence: 99%

“…Average reaction potentials, reversible capacity, and specific energy of the state‐of‐the‐art a) experimental [ 30,45,49,71,72,76–83,85–89,91–95,97,99 ] and b) computational [ 104,105 ] cathode materials for CIBs.…”

Section: Cathode Materialsmentioning

confidence: 99%

Recent Advances and Perspectives on Calcium‐Ion Storage: Key Materials and Devices

Yao

et al. 2020

Advanced Materials

124

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The urgent demand for cost‐effective energy storage devices for large‐scale applications has led to the development of several beyond‐lithium energy storage systems (EESs). Among them, calcium‐ion batteries (CIBs) are attractive due to abundant calcium resources, excellent volumetric and gravimetric capacities of Ca metal anode, and potential high energy density coming from the multivalent feature of Ca‐ion. Therefore, the exploration of CIBs electrode materials and the construction of CIBs devices are gaining increasing research interest. Relevant publications cover a wide range of materials by both theoretical and experimental investigations, whereas the performances of rocking‐chair CIBs have been unsatisfactory. Meanwhile, multi‐ion strategies using more than one ion as the charge carrier have been demonstrated to be feasible and promising options in realizing room temperature CIBs. The summary and reflection of previous studies would provide useful information for future exploration and optimization. In this circumstance, this paper overviews the reported CIBs electrode materials, including both anode and cathode, and presents the latest progress of multi‐ion strategies in CIBs. Fundamental challenges, potential solutions, and opportunities are accordingly proposed, mimicking other more mature EESs. This review may promote the development of electrode materials and accelerate the construction of low‐cost and high‐performance CIBs.

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Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo₆S₈ cathode

Cited by 45 publications

References 42 publications

Flexible Zn‐Ion Batteries: Recent Progresses and Challenges

Flexible Zn‐Ion Batteries: Recent Progresses and Challenges

Hybrid‐Functional Study of Native Point Defects and Ti/Fe Impurities in α‐Al₂O₃

Recent Advances and Perspectives on Calcium‐Ion Storage: Key Materials and Devices

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Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode

Cited by 45 publications

References 42 publications

Flexible Zn‐Ion Batteries: Recent Progresses and Challenges

Flexible Zn‐Ion Batteries: Recent Progresses and Challenges

Hybrid‐Functional Study of Native Point Defects and Ti/Fe Impurities in α‐Al2O3

Recent Advances and Perspectives on Calcium‐Ion Storage: Key Materials and Devices

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Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo₆S₈ cathode

Hybrid‐Functional Study of Native Point Defects and Ti/Fe Impurities in α‐Al₂O₃