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Strain Sensing Based on Multiscale Composite Materials Reinforced with Graphene Nanoplatelets
Published on: November 7, 2016
Rational Design of Two-dimensional Anode Materials: B2S as a Strained Graphene
Pai Li1, Zhenyu Li1, Jinlong Yang1
1Hefei National Laboratory for Physical Sciences at the Microscale, CAS Centre for Excellence and Synergetic Innovation Center of Quantum Information & Quantum Physics , University of Science and Technology of China , Hefei , Anhui 230026 , China.
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.
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