Oxygen-substituted borophene as a potential anode material for Li/Na-ion batteries: a first principles study

Literature Information

Publication Date 2021-03-18
DOI 10.1039/D0CP06530G
Impact Factor 3.676
Authors

Yao Wu, Bicheng Zhang


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Abstract

Two-dimensional graphene-like hexagonal borophene sheets (HBSs) have a thermodynamically unsteady configuration since boron has one electron less than the carbon in graphene. To overcome this problem, we proposed a novel 2D graphene-like HBS oxide (h-B3O) in theory, which is designed by substituting partial boron atoms in a HBS with oxygen atoms. Molecular dynamics simulations indicate that h-B3O has good thermal stability. Besides, we also explored the potential of h-B3O monolayers as anodes for Li-ion batteries (LIBs) and Na-ion batteries (NIBs) by using first-principles calculations. The results indicated that the h-B3O monolayer has high adsorption energies (āˆ’2.33/āˆ’1.70 eV for Li/Na), low diffusion barriers (0.67/0.42 eV for Li/Na) and suitable average open-circuit voltages (0.36/0.32 V for LIBs/NIBs). Particularly, h-B3O has a large theoretical specific capacity of 1161 mA h gāˆ’1 for LIBs. Thus, benefiting from these characteristics, the h-B3O monolayer is considered as a promising candidate for an anode material for LIBs/NIBs.

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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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