Abstract
Alkali metal atom adsorption energy is an important descriptor for anode material design. In this study, an energy decomposition model is developed to provide valuable insights in understanding how the adsorption behavior can be tuned. As an example, Li adsorption on graphene enhanced by a tensile strain is analyzed based on this model. Such an analysis then motivates us to find a system with similar electronic structure but larger lattice parameter compared to graphene as an anode material. Our first-principles calculations indicate that B2S, as an isoelectronic system of graphene, is a good candidate. Its capacity is as high as 1498 mA h g-1 for both Li and Na ion batteries. Li and Na diffusion barriers on B2S are 0.45 and 0.23 eV, respectively. This study opens a new avenue for adsorption-behavior-guided two-dimensional material design.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
