Graphene-like carbon-nitrogen materials as anode materials for Li-ion and mg-ion batteries

Zhang, Jianhang; Liu, Gang; Hu, Hechen; Wu, Liyuan; Wang, Qian; Xin, Xiangjun; Li, Shanjun; Pan, Lu

doi:10.1016/j.apsusc.2019.05.155

Cited by 94 publications

(46 citation statements)

References 59 publications

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“…Luo et al [26] reported that layered Na 2 Ti 6 O 13 nanowires display a stable capacity of 51.2 mA h/g at 100 mA/g after 300 cycles. Many theoretical calculations have verified that layered materials, such as arsenene [27], MnSb 2 S 4 [28], MXene [29], phosphorene [8], WS 2 [30], and C 3 N 4 [31], can be promising anode materials for MIBs. Furthermore, 2D layered transition metal phosphorous trichalcogenides (MPX 3 , where M = Mn, Fe, Ni, etc., and X = S, Se) have been widely explored because of their interesting physicochemical features, including electronic, magnetic, and superconductive properties [32,33].…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

Cao

Pan

Wang

et al. 2020

Trans. Tianjin Univ.

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FePS 3 , a classical 2D layered material with transition metal phosphorous trichalcogenides, was investigated as an anode material for Mg ion batteries. We used density functional theory to calculate the Mg storage properties of FePS 3 , such as Mg adsorption energy, theoretical specific capacity, average voltage, diffusion energy barriers, volume change, and electronic conductivity. The theoretical specific capacity of the FePS 3 monolayer is 585.6 mA h/g with a relatively low average voltage of 0.483 V (vs. Mg/Mg 2+), which is favorable to a high energy density. The slight change in volume and good electronic conductivity of bulk FePS 3 are beneficial to electrode stability during cycling.

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Section: Introductionmentioning

confidence: 99%

Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

Cao

Pan

Wang

et al. 2020

Trans. Tianjin Univ.

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“…Moreover, the relatively high reaction potential and low specific capacity of insertion anodes greatly compromise the energy density of expected high voltage Mg batteries (Figure 2). On the other hand, few 2D insertion anodes (MnSb 2 S 4 , [ 107 ] arsenene, [ 108 ] C 2 N, [ 109 ] graphyne, [ 110 ] borophene, [ 111 ] defective graphene, and graphene allotropes [ 101b ] ) predicted by theoretical modeling have not been experimentally tested. In recent years, alloy anodes have received significant attention owing to their attractive advantages and properties.…”

Section: Introductionmentioning

confidence: 99%

Alloy Anode Materials for Rechargeable Mg Ion Batteries

Niu

Zhang

Aurbach

2020

Advanced Energy Materials

174

113

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Rechargeable magnesium ion batteries are interesting as one of the alternative metal ion battery systems to lithium ion batteries due to the wide availability and accessibility of magnesium in the earth's crust. On the one hand, electrolyte solutions in which Mg metal anodes are fully reversible are not suitable for the use of high voltage/high capacity transition metal oxide cathodes due to complex surface phenomena. On the other hand, Mg metal anodes cannot work reversibly in conventional electrolyte solutions in which high voltage/high capacity Mg insertion cathodes can work because of passivation phenomena that fully block them. Replacing Mg metal with alternative anodes that can work reversibly in conventional electrolyte solutions could provide a promising route to elaborate high voltage and high capacity rechargeable Mg battery systems. Herein, the recent progress in alloy anodes based on group IIIA, IVA, VA elements is summarized. The theoretical evaluations, achievable capacities, synthetic strategies, battery test configurations, electrochemical properties, and underlying reaction mechanisms are systematically summarized and discussed. The key issues and challenges impeding their current use are identified and some valuable suggestions for their future development as practical reversible anodes for Mg batteries are provided.

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“…Zhang et. Al have reported that the incorporation of nitrogen into graphene like C 2 N exhibits high theoretical capacities of 588.4 mAh g − 1 as anode for MIBs [4]. In present work, the rst principle calculations are implemented to investigate the adsorption and diffusion behaviors of Mg on the N-doped Mo 2 C with different nitrogen doping concentrations.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

Ni¹,

Fan²,

Tang³

2021

Preprint

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The Mg adsorption and diffusion behaviors on nitrogen doped (N-doped) Mo2C monolayer have been systematically investigated by the first principles based on density functional theory (DFT). The adsorption energies of Mg on pristine Mo2C and Mo2C1 − xNx (x = 0.0625, 0.125, 0.1875 and 0.25) have been studied. The adsorption energies of Mg on N-doped Mo2C are lower than that of pristine Mo2C. Especially, the adsorption energies of Mg are − 1.639 eV and − 1.625 eV on TC1 and H2 sites for Mo2C0.875N0.125, which have decreased by 16.49% and 18.43%. Furthermore, the Mg diffuses along H3-B-H4 and H-B-H with the barriers of 0.021 eV and 0.028 eV, which indicate that Mo2C0.875N0.125 exhibits fast diffusion properties. Additionally, the partial density of states (PDOS) reveals the interaction between Mg and Mo2C0.875N0.125. The PDOS results indicate that nitrogen doping causes the PDOS peaks transfer to a lower energy level, which is benefit for the bonding between Mg and MoC0.875N0.125. These results suggest that the adsorption and diffusion behaviors of Mg are enhanced by nitrogen doping.

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Graphene-like carbon-nitrogen materials as anode materials for Li-ion and mg-ion batteries

Cited by 94 publications

References 59 publications

Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

Alloy Anode Materials for Rechargeable Mg Ion Batteries

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

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