First-Principles Study of Zigzag MoS<sub>2</sub> Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries

Yang, Siqi; Li, Daixin; Zhang, Tianran; Tao, Zhanliang; Chen, Jun

doi:10.1021/jp2097026

Cited by 169 publications

(129 citation statements)

References 48 publications

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“…Yang et al [165] performed DFT calculations to study the properties of zigzag MoS 2 as a cathode material. This particular conformation was selected on the basis of its high conductivity.…”

Section: Science China Materialsmentioning

confidence: 99%

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

2015

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to develop and install renewable energy harvesting technologies [3]. However, their successful implementation will be dependent on reliable and robust storage devices since harvesting solar and wind energy is inherently intermittent and the majority of consumption targets cannot be readily tethered to the grid.As energy storage devices, batteries possess high portability, high energy density, high Coulombic efficiency, and long cycle life. They are ideal power sources for portable devices, automobiles, and backup power supplies; accordingly, batteries power nearly all of our mobile electronics and are used to improve the efficiency of hybrid electric vehicles [4,5]. Unfortunately, considerable improvements in performance are still required in order to meet the demands of advanced portable devices and achieve energy sustainability (e.g., through smart grid and electric vehicle technologies) [6]. These enduring needs have driven intensive research investments. While efforts have been successful, there is still significant room for improvement regarding the development and understanding of electrode materials [7]. The overall capacity and potential cycling window of many electrode materials are limited to prevent degradation over long term cycling. In addition to exploring new electrode materials, there have been strong efforts to improve those that are already utilized. Expense reduction is a priority as approximately 23% and 8% of the overall battery pack costs stem from the respective cathode and anode active materials alone [8].An alkali-ion battery consists of several electrochemical cells connected in parallel and/or in series to provide a designated current or voltage. Each electrochemical cell has two electrodes separated by an electrolyte that is electrically insulating but ionically conductive. During discharge, when the alkali-ion battery operates as a galvanic cell, alkali ions exit the negative electrode (typically carbon) and insert themselves into the positive electrode while electronsThe need for economical and sustainable energy storage drives battery research today. While Li-ion batteries are the most mature technology, scalable electrochemical energy storage applications benefit from reductions in cost and improved safety. Sodium-and magnesium-ion batteries are two technologies that may prove to be viable alternatives. Both metals are cheaper and more abundant than Li, and have better safety characteristics, while divalent magnesium has the added bonus of passing twice as much charge per atom. On the other hand, both are still emerging fields of research with challenges to overcome. For example, electrodes incorporating Na + are often pulverized under the repeated strain of shuttling the relatively large ion, while insertion and transport of Mg 2+ is often kinetically slow, which stems from larger electrostatic forces. This review provides an overview of cathode and anode materials for sodium-ion batteries, and a comprehensive summary of research on cathodes for magnesium-ion batteries. In additi...

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“…Yang et al [165] performed DFT calculations to study the properties of zigzag MoS 2 as a cathode material. This particular conformation was selected on the basis of its high conductivity.…”

Section: Science China Materialsmentioning

confidence: 99%

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

2015

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“…The as-prepared samples were spread into Cu (cathode) or Al (anode) foam and the electrochemical test was carried out using CR2032 coin-type cells with a THF solution of Mg(AlCl 3 Bu) 2 Chen et al carried out a fi rst-principles DFT study focusing on key issues relating to magnesium adsorption sites, theoretical capacity, and diffusion kinetics. 63 In their simulation, MoS 2 was treated as zigzag nanoribbons. A maximum theoretical capacity of 223.2 mAh/g was achieved by double-side Mg adsorptions.…”

Section: Transiton Metal Dichalcogenidementioning

confidence: 99%

Status and challenge of Mg battery cathode

Zhang¹,

Ling²

2016

MRS Energy & Sustainability

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Current performance of Mg battery cathode is reviewed. Perspective for research in this fi eld is provided and discussed.Mg battery has recently gathered more and more interest as a high energy density replacement of current Li-ion battery. Signifi cant progress has been made in developing sustainable anode and novel electrolyte. However, the success of Mg battery still high demands the search of cathode material with high energy density, good rate capability, and nice cyclability. This current review focuses on the development of Mg battery cathode in the past 15 years. A detailed review about the performance and limitations of reported cathode material is provided.A perspective for this area is discussed with insights for future research direction. Three important areas that must be explored in this fi eld in near future are suggested: the investigation of high capacity cathode, the study of hybrid ion battery, and deeper understanding about the magnesiation chemistry of the cathode.

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“…Both experimental and theoretical studies have proved the application of monolayer MoS 2 as anode in SIBs, demonstrating a high theoretical capacity and fast diffusion kinetics. [29][30][31][32][33][34] [35] and Yang et al [36] predicted that the 1-D MoS 2 NRs were a promising host in rechargeable Li-ion batteries and Mg-ion batteries. In addition, MoS 2 NRs possess two advantages as anode in SIBs: Firstly, zigzag MoS 2 NRs display a metallic feature while the bulk and monolayer MoS 2 are semiconducting with the band gap of 1.29 and 1.80 eV, respectively.…”

Section: Introductionmentioning

confidence: 99%

Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

Wang

Zhao

2017

Chin. J. Chem.

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Substantial effort has been made to search for electrode materials of Na-ion batteries with high energy/power density. The application of S-saturated zigzag MoS 2 nanoribbons (MoS 2 NRs) for Na-ion batteries has been explored through density function theory (DFT). The theoretical maximum specific capacity reaches 386.4 mAh•g 1 via double-side and special edge adsorption mode. The electronic structure reveals that there exists charge transfer between Na and MoS 2 NRs. The diffusion barrier on MoS 2 NRs (0.17 eV) is much lower than that of bulk MoS 2 (1.15 eV), indicating an excellent diffusion kinetics. In addition, the S-edge in MoS 2 NRs plays a key role. Firstly, the Mo edge was half saturated by S, which helps to stabilize the MoS 2 NRs as well as offer more intercalation sites for Na. On the other hand, Na migrates much faster on the S edge route in MoS 2 NRs. Our computational results show that S-saturated MoS 2 NRs exhibit a great potential as electrode materials for Na-ion batteries with high performance.

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First-Principles Study of Zigzag MoS₂ Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries

Cited by 169 publications

References 48 publications

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

Status and challenge of Mg battery cathode

Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

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First-Principles Study of Zigzag MoS2 Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries

Cited by 169 publications

References 48 publications

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

Status and challenge of Mg battery cathode

Edge Engineering of MoS2 Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

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First-Principles Study of Zigzag MoS₂ Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries

Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study