Theoretical prediction of LiScO2 nanosheets as a cathode material for Li–O2 batteries

Literature Information

Publication Date 2018-08-11
DOI 10.1039/C8CP01756E
Impact Factor 3.676
Authors

Zhixiao Liu, Shiguo Zhang, Wangyu Hu


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Abstract

Our previous study (J. Mater. Chem. A, 2018, 6, 3171-3180) theoretically predicted that a scandium oxide (ScO2) monolayer can deliver high specific capacity and energy density as the active material of a lithium-ion (Li-ion) battery, but the voltage will drop below 0.5 V when ScO2 is lithiated to LiScO2 during the discharge process. The current study predicts that the discharge product LiScO2 in the Li-ion battery mode can potentially work as the host material of Li–O2 batteries. It is found that the adsorption of O2 on the LiScO2 substrate is energetically favored. The LiScO2 substrate can also provide strong affinities to molecular LiO2 and Li2O2 species. It is interesting to find that the presence of an O2 molecule can oxidize the pre-adsorbed Li2O2 molecule and result in two LiO2 molecules. Hence, the final discharge product of the Li–O2 battery using the LiScO2 cathode is expected to be a crystalline-like LiO2 layer. The discharge voltage related to forming a LiO2 layer on the LiScO2 substrate is 3.50 V vs. Li+/Li according to the present theoretical calculation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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