Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study
Literature Information
Publication Date
2020-03-20
DOI
10.1039/D0CP00967A
Impact Factor
3.676
Authors
Xiaodong Lv, Fengyu Li, Jian Gong, Jinxing Gu, Shiru Lin, Zhongfang Chen
View Original
Abstract
By means of density functional theory computations, we explored the electrochemical performance of an FeSe monolayer as an anode material for lithium and non-lithium ion batteries (LIBs and NLIBs). The electronic structure, adsorption, diffusion, and storage behavior of different metal atoms (M) in FeSe were systematically investigated. Our computations revealed that M adsorbed FeSe (M = Li, Na and K) systems show metallic characteristics that give rise to good electrical conductivity and mobility with low activation energies for diffusion (0.16, 0.13 and 0.11 eV for Li, Na, and K, respectively) of electrons and metal atoms in the materials, indicative of a fast charge/discharge rate. In addition, the theoretical capacities of the FeSe monolayer for Li, Na and K can reach up to 658, 473, and 315 mA h g−1, respectively, higher than that of commercial graphite (372 mA h g−1 for Li, 284 mA h g−1 for Na, and 273 mA h g−1 for K), and the average open-circuit voltage is moderate (0.38–0.88 V for Li, Na and K). All these characteristics suggest that the FeSe monolayer is a potential anode material for alkali-metal rechargeable batteries.
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Source Journal
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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CAS Number:
1434747-57-5
Molecular Formula:
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Molecular Formula:
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CAS Number:
14576-22-8
Molecular Formula:
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