Lithiation of phosphorus at the nanoscale: a computational study of LinPm clusters

Rybkovskiy, Dmitry V.; Lepeshkin, Sergey V.; Mikhailova, Anastasiia A.; Baturin, Vladimir S.; Oganov, Artem R.

doi:10.1039/d3nr05166h

Cited by 3 publications

References 69 publications

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In‐Situ Laser Synthesis of Molecularly Dispersed and Covalently Bound Phosphorus‐Graphene Adducts as Self‐Standing 3D Anodes for High‐Performance Fast‐Charging Lithium‐Ion Batteries

Daffan,

Kothuru,

Eran

et al. 2024

Advanced Energy Materials

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Phosphorus shows promise as a next‐generation anode material due to its high theoretical capacity of 2596 mAh g−1. However, challenges such as low conductivity, severe volume expansion, and the dissolution and migration of electrolyte‐soluble lithium polyphosphides hamper high‐performance capabilities. While carbon composites are widely researched as a solution through the physical encapsulation of micro‐nano‐phosphorus domains, anodes still exhibit low cycling stability and rate performance. In response, this work proposes a new approach, focusing on chemical anchoring and molecular dispersion of phosphorus within the carbon host. Through laser irradiation of a red phosphorus/phenolic resin blend, in‐situ covalent binding of molecular phosphorus adducts to the as‐forming laser‐induced graphene is observed; directly synthesizing an additive‐free, flexible and 3‐dimensional mesoporous composite anode with high phosphorus content (33 wt.%), specific surface area (163.4 m2 g−1) and intrinsic conductivity (12 S cm−1). These anodes demonstrate remarkable cycling stability, with capacity retention of 98% after 3000 cycles at a high current density of 2 A g−1 and capacity of 673 mAh g−1. The high cycling stability is further confirmed through the complete inhibition of lithium polyphosphide “shuttle effect” by chemical anchoring of the molecularly dispersed active material. Furthermore, scale‐up prospects utilizing laser‐assisted additive manufacturing are investigated.

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In‐Situ Laser Synthesis of Molecularly Dispersed and Covalently Bound Phosphorus‐Graphene Adducts as Self‐Standing 3D Anodes for High‐Performance Fast‐Charging Lithium‐Ion Batteries

Daffan,

Kothuru,

Eran

et al. 2024

Advanced Energy Materials

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Thermodynamic stability and ionic conductivity in lithium–germanium binary system

Iosimovska,

Maltsev,

Chepkasov

et al. 2024

Applied Physics Letters

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Lithium–germanium binary compounds are promising anode materials for secondary lithium-ion batteries due to their high capacity, low operating voltage, and high electronic conductivity of lithiated Ge. For their successful application in batteries, it is essential to know the temperature stability of different Li–Ge phases and the variation of their ionic conductivity depending on the operating temperatures of the batteries. This work aims to comprehensively study the thermodynamic stability and ionic conductivity in Li–Ge binary compounds using a combination of first-principle computations and machine-learning interatomic potentials. We calculated convex hulls of the Li–Ge system at various temperatures and a temperature–composition phase diagram was obtained, delineating stability fields of each phase. Our calculations show that at temperatures higher than 590 K, LiGe undergoes a I41/a–P4/mmm transition, which leads to a change in the ionic conductivity. We show that all stable and metastable Li–Ge compounds have high ionic conductivity, but LiGe and Li7Ge12 have the lowest lithium diffusion. Trajectories of diffusion and Ge arrangements depend on lithium concentration. Based on advanced theoretical approaches, this study provides insights for the development of Li–Ge materials in lithium-ion and lithium-metal battery applications.

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Exploring the Diversity of Molecular Carbon Oxides, and Their Potential as Energy Density Materials

Vaneeva,

Lepeshkin,

Rybkovskiy

et al. 2024

Preprint

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Lithiation of phosphorus at the nanoscale: a computational study of Li_nP_m clusters

Abstract: We revealed the structural transformations of Li–P clusters with an increase in lithium concentration by performing global optimization and DFT calculations.

Cited by 3 publications

References 69 publications

In‐Situ Laser Synthesis of Molecularly Dispersed and Covalently Bound Phosphorus‐Graphene Adducts as Self‐Standing 3D Anodes for High‐Performance Fast‐Charging Lithium‐Ion Batteries

In‐Situ Laser Synthesis of Molecularly Dispersed and Covalently Bound Phosphorus‐Graphene Adducts as Self‐Standing 3D Anodes for High‐Performance Fast‐Charging Lithium‐Ion Batteries

Thermodynamic stability and ionic conductivity in lithium–germanium binary system

Exploring the Diversity of Molecular Carbon Oxides, and Their Potential as Energy Density Materials

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