Two-dimensional GeP3 as a high capacity electrode material for Li-ion batteries
Literature Information
Chunmei Zhang, Yalong Jiao, Tianwei He, Fengxian Ma, Liangzhi Kou, Ting Liao, Steven Bottle, Aijun Du
Two-dimensional (2D) materials are promising for use in lithium (Li) electrodes due to their high surface ratio. By using density functional theory (DFT) calculations, we investigate the adsorption and diffusion of Li on a newly predicted 2D GeP3 material [Nano Lett., 2016, 17, 1833]. The most favourable adsorption sites for Li are identified, and a semiconducting to metallic transition induced by Li adsorption is found, which indicates excellent electrical conductivity. The GeP3 monolayer has an estimated capacity of 648 mA h g−1, which is almost twice that of commercially used graphite (375 mA h g−1). During full Li intercalation, the GeP3 layer undergoes only 1.2% lattice parameter reduction. Moreover, GeP3 possesses the advantages of a small diffusion barrier (∼0.5 eV) and low average open-circuit voltages (∼0.4 V). Our results highlight a new class of promising anode materials, i.e. 2D phosphide, as potential rechargeable lithium batteries with ultrahigh-capacity, superior ionic conductivity, and low average open-circuit voltage.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![(1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure (1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure](https://static.chemtradehub.com/structs/817/81720-07-2-4ffd.webp)
