Exploring a novel two-dimensional metallic Y4C3 sheet applied as an anode material for sodium-ion batteries

Literature Information

Publication Date 2022-03-21
DOI 10.1039/D2CP00111J
Impact Factor 3.676
Authors

Yuzhu Cui, Haifei Qin, Panlong Kong, Jiao Chen, Xinyong Cai


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Abstract

As novel “post lithium-ion batteries” and promising alternatives to lithium-ion batteries (LIBs) suffering from the limited Li resources, sodium-ion batteries (SIBs) are nowadays emerging and show bright prospects in large-scale energy storage applications due to abundant Na resources. However, a lack of suitable anode materials has become a key obstacle for the development of SIBs. Here we explore the potential of the two-dimensional (2D) Y–C space and identify a novel anode material for SIBs, a new Y4C3 sheet with Pm1 crystal symmetry, by means of first-principles swarm structure calculations. This Y4C3Pm1 structure has rather good kinetic and thermodynamic stability, possesses intrinsic metallicity, and remains metallic after adsorbing Na atoms, ensuring good electrical conductivity during the SIB cycle. Remarkably, a Y4C3 sheet as an anode for SIBs possesses the essential properties of a high specific capacity (∼752 mA h g−1), a low barrier energy (∼0.1 eV), and suitable open-circuit voltage (0–0.15 V). These characteristics are comparable and even superior to those of another known 2D Y2C anode material, indicating that the Y4C3 sheet can act as an appealing new candidate as an anode material for SIBs and offering new insights into the 2D Y–C space.

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Contents list

Front/Back Matter

DOI: 10.1039/C4PY90045F

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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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