Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries

Pasanaje, Adewale Hammed; Singh, Nirpendra

doi:10.1016/j.nanoms.2024.02.008

Nano Materials Science

2024

DOI: 10.1016/j.nanoms.2024.02.008

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Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries

Adewale Hammed Pasanaje,

Nirpendra Singh

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2024

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Cited by 6 publications

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Investigation on Lithiated Half‐Heusler Alloy CoMnSi for Lithium‐Ion Batteries

Matth,

Sharma,

Pal

et al. 2024

Energy Storage

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In this work, we report on CoMnSi half‐Heusler alloy as a cathode material for secondary lithium‐ion batteries using ab initio methodology based on the density functional theory. The first‐principle calculations have been performed via the Wien2k package, which utilizes the full potential linearized augmented plane wave (FP‐LAPW) method to estimate the stability of the proposed structures and electronic characteristics while considering the exchange and correlation effects within the generalized gradient approximation. This alloy is found structurally stable with better electronic properties and with the alloying of lithium (Li) into the host lattice of CoMnSi, the metallic character is attained for LixCo1−xMnSi (0.125 ≤ x ≤ 1). We propose possible reactions at electrodes during the electrochemical lithiation. The addition of Li in place of the Co atom is found to be an endothermic process. With the increase in lithium concentration, a substantial change in the total and atom projected density of states around the Fermi level is observed. The theoretical maximum specific capacity (CM) and theoretical open circuit voltage (OCV) increase with the increase of lithium concentration in CoMnSi. The CM and OCV values attain a maximum value of around 297 mAh/g and 2.4 Volts for x ≥ 0.75, which means towards the complete conversion of CoMnSi into LiMnSi. The LiMnSi exhibits a similar structure as CoMnSi, which is also advantageous for the overall performance of lithium‐ion batteries to avoid any volumetric change during the charging and discharging cycles. Hence, the proposed half‐Heusler alloys have great potential to be used as a cathode material for lithium‐ion batteries.

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Investigation on Lithiated Half‐Heusler Alloy CoMnSi for Lithium‐Ion Batteries

Matth,

Sharma,

Pal

et al. 2024

Energy Storage

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Half‐Heusler Alloy CoMnZ (Z = Sb/Sn): Electrode Material for Lithium‐Ion Batteries

Matth,

Pal,

Pandey

2024

Energy Storage

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Heusler alloys (HAs) are a well‐known family of compounds generating promising interest due to their robust structure, ease of tailoring their unique properties, and potential applications. The investigations in the direction of the electrochemical performance of these materials as electrodes for rechargeable lithium‐ion batteries (LIBs) have been established theoretically and experimentally. Alloying of alkali metal ions into half‐HAs unit cells can be another route to improve LIBs performance. This work presents our investigations on thermodynamically stable half‐HAs CoMnZ (Z: Sb/Sn) as electrode materials for rechargeable LIBs using the first‐principle calculations based on the density functional theory. The negative formation energies validate the thermodynamic stability of the alloys considered in this study. With increasing Li doping, a structural change from cubic to tetragonal and orthorhombic phase is observed in the host structure, and upon full lithiation (LiMnZ), a cubic structure is attained. The band structure calculations of the host structure and its lithiated phase indicate a metallic nature in these alloys. The calculations are also performed to investigate the structural stability of parent alloys and corresponding lithiated phases. We calculated a storage capacity of around 14.5 Ah/kg for 0.125 atomic fraction of Li atoms, which is increased by nearly 10 times upon full lithiation. A maximum open circuit voltage of around 9.8 V is calculated for Li0.125Co0.875MnSb and CoLi0.125Mn0.875Sb. Thus, all these remarkable results suggest that these intermetallic compounds have a strong potential as the cathode material for LIBs with a robust life and a large capacity.

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Frontiers of MXenes-based hybrid materials for energy storage and conversion applications

Bhat,

Adeosun,

Prenger

et al. 2024

Adv Compos Hybrid Mater

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Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries

Cited by 6 publications

References 47 publications

Investigation on Lithiated Half‐Heusler Alloy CoMnSi for Lithium‐Ion Batteries

Investigation on Lithiated Half‐Heusler Alloy CoMnSi for Lithium‐Ion Batteries

Half‐Heusler Alloy CoMnZ (Z = Sb/Sn): Electrode Material for Lithium‐Ion Batteries

Frontiers of MXenes-based hybrid materials for energy storage and conversion applications

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