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Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study.
Phys Chem Chem Phys. 2020 Apr 29; 22(16):8902-8912.PC

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.

Authors+Show Affiliations

Physical School of Science and Technology, Inner Mongolia University, Hohhot, 010021, China. fengyuli@imu.edu.cn ndgong@imu.edu.cn.Physical School of Science and Technology, Inner Mongolia University, Hohhot, 010021, China. fengyuli@imu.edu.cn ndgong@imu.edu.cn.Physical School of Science and Technology, Inner Mongolia University, Hohhot, 010021, China. fengyuli@imu.edu.cn ndgong@imu.edu.cn.Department of Chemistry, The Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA. zhongfangchen@gmail.com.Department of Chemistry, The Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA. zhongfangchen@gmail.com.Department of Chemistry, The Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA. zhongfangchen@gmail.com.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32289818

Citation

Lv, Xiaodong, et al. "Metallic FeSe Monolayer as an Anode Material for Li and non-Li Ion Batteries: a DFT Study." Physical Chemistry Chemical Physics : PCCP, vol. 22, no. 16, 2020, pp. 8902-8912.
Lv X, Li F, Gong J, et al. Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study. Phys Chem Chem Phys. 2020;22(16):8902-8912.
Lv, X., Li, F., Gong, J., Gu, J., Lin, S., & Chen, Z. (2020). Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study. Physical Chemistry Chemical Physics : PCCP, 22(16), 8902-8912. https://doi.org/10.1039/d0cp00967a
Lv X, et al. Metallic FeSe Monolayer as an Anode Material for Li and non-Li Ion Batteries: a DFT Study. Phys Chem Chem Phys. 2020 Apr 29;22(16):8902-8912. PubMed PMID: 32289818.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study. AU - Lv,Xiaodong, AU - Li,Fengyu, AU - Gong,Jian, AU - Gu,Jinxing, AU - Lin,Shiru, AU - Chen,Zhongfang, PY - 2020/4/15/pubmed PY - 2020/4/15/medline PY - 2020/4/15/entrez SP - 8902 EP - 8912 JF - Physical chemistry chemical physics : PCCP JO - Phys Chem Chem Phys VL - 22 IS - 16 N2 - 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. SN - 1463-9084 UR - https://www.unboundmedicine.com/medline/citation/32289818/Metallic_FeSe_monolayer_as_an_anode_material_for_Li_and_non_Li_ion_batteries:_a_DFT_study_ L2 - https://doi.org/10.1039/d0cp00967a DB - PRIME DP - Unbound Medicine ER -
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