First-principles study of two-dimensional zirconium nitrogen compounds: Anode materials for Na-ion batteries

Liu, Gang; Xu, Shuai; Wu, Liyuan; Zhang, Jianhang; Wang, Qian; Lu, Pengfei

doi:10.1016/j.matchemphys.2020.123028

Cited by 16 publications

(15 citation statements)

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“…2D zirconium nitrogen (Figure 11) was studied for NIB anodes by assessing different stable phases and functionalization (O, OH, and F). [367] Among the considered ZrN, t-Zr 2 N, h-Zr 2 N, t-ZrN 2 , h-ZrN 2 , and p-ZrN 2 , t-Zr 2 N was shown to be the most stable. Functionalization of this 2D material with O improves the Na adsorption energy (−2.042 eV for nonfunctionalized, and −2.505 eV when O-functionalized), whereas OH− and F-functionalization led to weaker Na adsorption (−1.095 and −0.791 eV, respectively).…”

Section: Wwwadvancedsciencenewscommentioning

confidence: 89%

“…[367] As previously seen for graphene, the stronger adsorption can also lead to higher metal migration barriers, with Na migration at the nonfunctionalized Zr 2 N having E m 0.018 eV, and O-functionalized Zr 2 N 0.13 eV. [367] Hence, this material could be sensitive to electrolyte breakdown and SEI constituents, slowing down NIB anode performance if functional groups are allowed to bind to the surface.…”

Section: Wwwadvancedsciencenewscommentioning

confidence: 92%

“…Functionalization of this 2D material with O improves the Na adsorption energy (−2.042 eV for nonfunctionalized, and −2.505 eV when O-functionalized), whereas OH− and F-functionalization led to weaker Na adsorption (−1.095 and −0.791 eV, respectively). [367] The trend Na adsorption energy is also carried through in the theoretical capacity (C,Zr 2 N = 545.9 mAh g −1 (x AM,max = 4), C,Zr 2 NO 2 = 469.4 mAh g −1 (x AM,max = 4), C,Zr 2 N(OH) = 413.1 mAh g −1 (x AM,max = 3.5)), where C is calculated with Na adsorbing on both sides of the 2D surface. [367] As previously seen for graphene, the stronger adsorption can also lead to higher metal migration barriers, with Na migration at the nonfunctionalized Zr 2 N having E m 0.018 eV, and O-functionalized Zr 2 N 0.13 eV.…”

Section: Wwwadvancedsciencenewscommentioning

confidence: 99%

“…[367] The trend Na adsorption energy is also carried through in the theoretical capacity (C,Zr 2 N = 545.9 mAh g −1 (x AM,max = 4), C,Zr 2 NO 2 = 469.4 mAh g −1 (x AM,max = 4), C,Zr 2 N(OH) = 413.1 mAh g −1 (x AM,max = 3.5)), where C is calculated with Na adsorbing on both sides of the 2D surface. [367] As previously seen for graphene, the stronger adsorption can also lead to higher metal migration barriers, with Na migration at the nonfunctionalized Zr 2 N having E m 0.018 eV, and O-functionalized Zr 2 N 0.13 eV. [367] Hence, this material could be sensitive to electrolyte breakdown and SEI constituents, slowing down NIB anode performance if functional groups are allowed to bind to the surface.…”

Section: Wwwadvancedsciencenewscommentioning

confidence: 99%

“…Copyright 2017, Wiley-VCH), graphdiyne (Reproduced with permission [366]. Copyright 2017, Elsevier), Zr 2 N (Reproduced with permission [367]. Copyright 2020, Elsevier), Sb nanosheet (Reproduced with permission [368].…”

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Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Olsson

Zhang

et al. 2022

Advanced Energy Materials

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a variety of renewable energy technologies (based on solar, hydro, wind, geothermal power, etc.), 2) provide power sources for electric and hybrid vehicles for low-carbon or zero-carbon emissions of transportation systems, [3,4] and 3) provide power sources for various portable and wearable electronic devices. Alkali metal (AM) ion batteries (AMIBs) including lithium (Li)-ion batteries (LIBs), sodium (Na)-ion batteries (NIBs), and potassium (K)-ion batteries (KIBs) are important rechargeable battery technologies to support the decarbonization of both electricity supply and transportation systems. Currently dominating the rechargeable battery market is LIBs. NIBs and KIBs are developed as more sustainable alternatives and indeed complements, to mitigate challenges associated with the limited and geopolitically isolated Li resources. [1] Post-alkali metal ion batteries are also pursued such as multivalent ion batteries and lithium sulfur batteries. These battery technologies will not be covered in this review, but have been reviewed elsewhere. [5][6][7][8][9][10][11] The three AMIBs follow the same general cell operation, with variations in material selections (Figure 1). [12][13][14] During charge/discharge the AM ions move via an electrolyte between the cathode (positive electrode) and the anode (negative The development and optimization of high-performance anode materials for alkali metal ion batteries is crucial for the green energy evolution. Atomic scale computational modeling such as density functional theory and molecular dynamics allows for efficient and adventurous materials design from the nanoscale, and have emerged as invaluable tools. Computational modeling cannot only provide fundamental insight, but also present input for multiscale models and experimental synthesis, often where quantities cannot readily be obtained by other means. In this review, an overview of three main anode classes; alloying, conversion, and intercalation-type anodes, is provided and how atomic scale modeling is used to understand and optimize these materials for applications in lithium-, sodium-, and potassium-ion batteries. In the last part of this review, a novel type of anode materials that are largely predicted from density functional theory simulations is presented. These 2D materials are currently in their early stages of development and are only expected to gain in importance in the years to come, both within the battery field and beyond, highlighting the ability of atomic scale materials design.

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Section: Wwwadvancedsciencenewscommentioning

confidence: 89%

Section: Wwwadvancedsciencenewscommentioning

confidence: 92%

Section: Wwwadvancedsciencenewscommentioning

confidence: 99%

Section: Wwwadvancedsciencenewscommentioning

confidence: 99%

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confidence: 99%

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Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Olsson

Zhang

et al. 2022

Advanced Energy Materials

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Twin graphene as an anode material for potassium‐ion battery: A first principle study

Barman,

Sarkar

2024

Energy Storage

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Using density functional theory, we have investigated the usage of twin graphene as an anode material for potassium‐ion batteries (KIBs). Twin graphene demonstrates excellent structural and cycling stability, with minimal changes in lattice parameters and negative cohesive energy during K charge/discharge cycles. Notably, the host material (twin graphene) offers multiple stable adsorption sites for potassium ions. We even observed that the pristine twin graphene, which is a semiconductor, consequently becomes metallic upon potassium adsorption. Twin graphene provides a high theoretical capacity of 495.84 mAh/g, along with low diffusion barrier of 0.290 V for K diffusion. Furthermore, the high electrical conductivity and low open‐circuit voltage of the chosen host will definitely enhance its performance as a KIB material. The structural integrity of twin graphene is also retained with the adsorption of potassium ion, as checked through ab initio molecular dynamics simulation. These findings suggest that twin graphene may be considered as a promising anode material for KIBs.

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Electrochemical properties of two-dimensional zirconium nitrogen anode materials for K-ion battery by first-principles insights

Yin,

Li,

Zhang

et al. 2024

J Solid State Electrochem

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First-principles study of two-dimensional zirconium nitrogen compounds: Anode materials for Na-ion batteries

Cited by 16 publications

References 60 publications

Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Twin graphene as an anode material for potassium‐ion battery: A first principle study

Electrochemical properties of two-dimensional zirconium nitrogen anode materials for K-ion battery by first-principles insights

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