4 years ago

Density functional theory study of defective silicenes as anode materials for lithium ion batteries

Density functional theory study of defective silicenes as anode materials for lithium ion batteries
In this contribution, we explore Li adsorption and diffusion on defective silicenes using first principles calculations. Defect formation energy (Ef) values showed that silicenes with 5105 and 5559 vacancy defects (Si-5559 and Si-5105) are likely to form during the fabrication process and Ef values are about one-third of graphenes. Calculation of Li adsorption energy indicated that Si-5559 and Si-5105 are better than pristine silicene for Li dispersion in the half-lithiated state. The diffusion barrier of Li on the surface of Si-5559 and Si-5105 and in the proximity of defected zone were obtained to be 0.24eV and 0.29eV, respectively. Diffusion barrier values show the easy motion of Li on these silicenes in comparison with defective graphenes. Ab-initio molecular dynamic (AIMD) simulations revealed that fully lithiated Si-5559 is not stable and can not accommodate lithium atoms. On the contrary, Si-5105 is stable and could store a certain amount of lithium atoms. The theoretical capacity of Si-5105 was calculated to be 664mAhg−1.

Publisher URL: www.sciencedirect.com/science

DOI: S1093326317305016

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.