Anisotropic electrene T′-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries

Literature Information

Publication Date 2022-04-04
DOI 10.1039/D1CP05365E
Impact Factor 3.676
Authors

Jiaxin Jiang, Kai Wang, Hongyan Guo, Guizhong Zuo, Zhiwen Zhuo, Ning Lu


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Abstract

There is an urgent need for high-performance rechargeable electrical storage devices as a supplement or a substitution for lithium ion batteries (LIBs) due to the shortage of lithium in nature. Herein we propose a stable 2D electrene T′-Ca2P as an anode material for Na/K ion batteries developed using first principles calculations. Our calculated results show that the T′-Ca2P monolayer is an antiferromagnetic semiconducting electrene with a spin-polarized electron gas. It exhibits suitable adsorption for both Na and K atoms, and its anisotropic migration energy barriers are 0.050/0.101 eV and 0.037/0.091 eV in the b/a direction, respectively. The theoretical capacities for Na and K are both 482 MA h g−1, whereas the average working voltage platforms are 0.171–0.226 V and 0.013–0.267 V, respectively. All the results reveal that the T′-Ca2P monolayer has promising prospects for application as an anode material for Na/K ion batteries.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

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