Tuning the structural stability and electrochemical properties in graphene anode materials by B doping: a first-principles study

Literature Information

Publication Date 2022-08-18
DOI 10.1039/D2CP02730E
Impact Factor 3.676
Authors

Xialei Guo, Yuhua Hou, Xuan Chen, Ruyan Zhang, Wei Li, Xiaoma Tao, Youlin Huang


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Abstract

The first-principles method of density functional theory (DFT) is used to study the structural stability and electrochemical properties of B doped graphene with concentrations of 3.125%, 6.25% and 18.75% respectively, and their lithium storage mechanism and characteristics are further studied. The results show that the doped systems all have negative adsorption energy, indicating that the structures can exist stably, and the adsorption energy of lithium ions on graphene decreases with the increase of B doping concentration. Among them, the B6C26 structure has the lowest adsorption energy and can adsorb more lithium ions. The density of states indicates that doping with B can increase the conductivity of graphene greatly. Subsequently, the CI-NEB method to search for the transition state of the doped structure is used, showing that the B6C26 structure has the lowest diffusion barrier and good rate performance. Therefore, these findings provide a certain research foundation for the development and application of lithium-ion battery anode materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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