Accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments

Luo, Haoran; Deng, Jiangbin; Gou, Qianzhi; Odunmbaku, Omololu; Sun, Kuan; Xiao, Juanxiu; Li, Meng; Zheng, Yu

doi:10.1016/j.cclet.2022.107885

Cited by 17 publications

(12 citation statements)

References 46 publications

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“…The Zn diffusion barrier for monolayer Ti 3 C 2 is 0.19 eV, which is close to the value for bilayer Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 . The lowest barrier of 0.18 eV for Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 , which is comparable with those of 2D α-CP and porous phosphorene (0.11–0.22 eV) , and superior to C 2 N (0.24–1 eV), TiS 2 (0.333 eV), TiSe 2 (0.338 eV), and h-AlC (0.41–1.21 eV) in Table ,,, and is also smaller than those of graphene (0.54 eV), δ-MnO 2 (0.63 eV), and Mg 2 MnO 4 (0.455 eV), ,, reveals that Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 nanosheets can realize fast adsorption/desorption kinetics processes and high charge/discharge rates for anode applications in zinc-ion batteries.…”

Section: Resultsmentioning

confidence: 77%

“…When the adsorbed number of Zn atoms is 24, the calculated OCV value of the Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 bilayer with Zn 2+ saturation is 0.23 V. The average OCV values for bilayer Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 and Ti 3 C 2 are 0.63 and 0.54 V, respectively. Table exhibits the comparison of average OCVs, theoretical capacities, and diffusion energy barriers of some 2D anode materials for metal-ion batteries. ,− ,− The average OCV of bilayer Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 is comparable with the values of 2D Mo 2 CrC 2 ,V 3 C 2 , Cr 3 C 2 , VHfMoC 2 (0.18–0.8 V), and C 2 N (0.26–1.40 V) ,,− in Table and is larger than other recent studies of 2D TiS 2 (∼0.3 V), TiSe 2 (∼0.1 V), α-BNP 2 (0.58 V), Mg 2 MnO 4 (0.6 V), and PC 6 (0.23 V). ,− These results reveal the excellent performance of Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 nanosheets as an anode material with suitable electric potential for zinc-ion batteries.…”

Section: Resultsmentioning

confidence: 81%

“…(0.333 eV), TiSe 2 (0.338 eV), and h-AlC (0.41−1.21 eV) in Table 3 21,22,73,74 and is also smaller than those of graphene (0.54 eV), δ-MnO 2 (0.63 eV), and Mg 2 MnO 4 (0.455 eV), 79,87,88 reveals that Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 nanosheets can realize fast adsorption/desorption kinetics processes and high charge/discharge rates for anode applications in zinc-ion batteries.…”

Section: Discussionmentioning

confidence: 91%

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First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Zhang,

Shi,

Niu

et al. 2023

ACS Appl. Nano Mater.

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High-entropy MXenes as an emerging subfamily of MXenes have attracted great interest recently in the energy storage field, but the species are modest and related reports are scarce. Herein, the structural, electronic, and adsorption properties of a Ti0.75V0.75Cr0.75Mo0.75C2 high-entropy MXene nanosheet are investigated by density functional theory. The predicted dynamic and thermal stabilities indicate experimental feasibility. The Ti0.75V0.75Cr0.75Mo0.75C2 nanosheet exhibits strong conductivity before and after zinc-ion adsorption. Bilayer Ti0.75V0.75Cr0.75Mo0.75C2 possesses a large interlayer spacing so that it can accommodate a larger amount of zinc ions than bilayer Ti3C2. The effective interactions between zinc ions and bilayer Ti0.75V0.75Cr0.75Mo0.75C2 lead to high adsorption energies and realize the largest and average open circuit voltages (OCVs) of 1.18 and 0.63 V, respectively. With saturated zinc ions, the specific storage capacity of bilayer Ti0.75V0.75Cr0.75Mo0.75C2 reached 769.2 mAh/g. The calculated OCV and storage capacity are superior to those of Ti3C2. The calculated diffusion barriers between 0.18 and 0.29 eV besides the low mean square displacements and small diffusion coefficients indicate the fast kinetics processes of zinc-ion adsorption/desorption. The expansion ratio is merely 5.8%, suggesting a potential long lifetime, and it may realize large numbers of charge/discharge cycles without structural collapse. This work sheds light on the excellent electrochemical properties of the Ti0.75V0.75Cr0.75Mo0.75C2 nanosheet, which are universal for 2D high-entropy MXene family. These results will stimulate further theoretical and experimental studies on the electrochemical performance of 2D high-entropy MXenes.

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Section: Resultsmentioning

confidence: 77%

Section: Resultsmentioning

confidence: 81%

Section: Discussionmentioning

confidence: 91%

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First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Zhang,

Shi,

Niu

et al. 2023

ACS Appl. Nano Mater.

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“…Hence, E a serves as an evaluation indicator for the desolvation effect of Zn 2+ on the Zn anode . It can be determined by fitting the obtained charge transfer resistance ( R ct ) data according to the Arrhenius equation 1 R ct = A exp true( prefix− E normala R T true) where A is the pre-exponential factor, T is the absolute temperature (K), R ct is the charge transfer resistance, and R is the standard gas constant (8.314 J mol –1 K –1 ). The desolvation energy values of Zn 2+ in the Glu-contianing electrolyte (35.63 kJ mol –1 ) and the Asp-containing electrolyte (39.22 kJ mol –1 ) are higher than that in the 2 M ZnSO 4 electrolyte (25.20 kJ mol –1 ) (Figure c).…”

mentioning

confidence: 99%

“…Hence, E a serves as an evaluation indicator for the desolvation effect of Zn 2+ on the Zn anode. 37 It can be determined by fitting the obtained charge transfer resistance (R ct ) data according to the Arrhenius equation 38 = i k j j j y…”

mentioning

confidence: 99%

Electrolyte Modulation of Biological Chelation Additives toward a Dendrite-Free Zn Metal Anode

Li,

Gou,

Tang

et al. 2023

J. Phys. Chem. Lett.

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Aqueous zinc-ion batteries are considered promising energy storage devices due to their superior electrochemical performance. Nevertheless, the uncontrolled dendrites and parasitic side reactions adversely affect the stability and durability of the Zn anode. To cope with these issues, inspired by the chelation behavior between metal ions and amino acids in the biological system, glutamic acid and aspartic acid are selected as electrolyte additives to stabilize the Zn anode. Experimental characterizations in conjunction with theoretical calculation results indicate that these additives can simultaneously modify the solvation structure of hydrated Zn2+ and preferentially adsorb onto the Zn anode, thereby restricting the occurrence of interfacial side reactions and enhancing the performance of the Zn anode. Benefiting from these synergistic effects, the as-assembled Zn-based batteries containing additive electrolytes achieved admirable electrochemical performance. From the viewpoint of electrolyte regulation, this work provides a bright direction toward the development of aqueous batteries.

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Hydrogen Bond Network Regulation in Electrolyte Structure for Zn‐based Aqueous Batteries

Sheng,

Liu,

Yang

et al. 2024

Adv Funct Materials

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Electrolyte regulation in Zn‐based aqueous batteries (ZABs) has been extensively reported, and a broad range of strategies has been proposed. However, there is currently a lack of systematic summaries and a comprehensive understanding of the impact of hydrogen bond (H‐bond) networks on electrolyte performance. This work presents the electrolyte structure model, encompassing solvation structure, electrolyte/Zn anode interface, and H‐bond network. Through emphasizing and summarizing the reconstruction, strengthening, and breaking of the H‐bond network within the electrolyte structure, various specific regulation strategies are identified, such as high Gutmann donor number solvent, organic co‐solvent, molecular crowding additives, structure‐breaking ions, and solid‐state design. A critical appraisal is then provided on the key performance metrics influenced by these regulation methods, including Coulomb efficiency, voltage hysteresis, freezing point, and lifespan. This work is expected to illustrate electrolyte structure design to improve the comprehensive performance of ZABs. Last, a data‐driven summary and outlook on hydrogen bond network regulation in electrolyte structure is provided, to objectively evaluate the overall performances of ZABs.

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Accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments

Cited by 17 publications

References 46 publications

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Electrolyte Modulation of Biological Chelation Additives toward a Dendrite-Free Zn Metal Anode

Hydrogen Bond Network Regulation in Electrolyte Structure for Zn‐based Aqueous Batteries

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Accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments

Cited by 17 publications

References 46 publications

First-Principles Studies on High-Entropy Ti0.75V0.75Cr0.75Mo0.75C2 MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

First-Principles Studies on High-Entropy Ti0.75V0.75Cr0.75Mo0.75C2 MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Electrolyte Modulation of Biological Chelation Additives toward a Dendrite-Free Zn Metal Anode

Hydrogen Bond Network Regulation in Electrolyte Structure for Zn‐based Aqueous Batteries

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Product

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First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries