• 文献标题:   Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD
  • 文献类型:   Article
  • 作  者:   MANSOURI Z, SIBARI A, ALSHAMI A, LAHBABI S, EL KENZ A, BENYOUSSEF A, EL FATIMY A, MOUNKACHI O
  • 作者关键词:   graphene, phosphorene, nanoheterostructure, k, naion batterie, firstprinciples calculation, anode
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:  
  • 被引频次:   15
  • DOI:   10.1016/j.commatsci.2021.110936 EA OCT 2021
  • 出版年:   2022

▎ 摘  要

Rechargeable Potassium and Sodium-ion batteries started to receive a vast amount of attention in recent years against their Lithium-ion counterparts. However, the development of a high-performing anode material for these ion batteries is still to be explored. In this work, we conduct a first-principles study on the adsorption and diffusion behaviors of Potassium (K) and Sodium (Na) in a Graphene/Phosphorene (G/P) van der Waals nanoheterostructure, in order to assess its suitability as an anode for both K-ion and Na-ion batteries. We investigate the electrochemical properties of the system, including binding energies, band structure, ion diffusivity outside and in-side the G/P system, as well as the heterostructure's stability at a high metallic coverage. The calculated binding energies for K and Na are -2.69 eV and -2.42 eV, respectively, which are strong enough to prevent metallic clustering during the cycling. The diffusion of K/Na within G/P's regions shows strong directional anisotropy with a low diffusion barrier of 0.04 eV for K and 0.05 eV for Na along the zigzag direction. We also observe that the addition of K/Na atoms into the G/P system turns its semi-metallic nature into a metallic one. Moreover, we demonstrate that the intercalation of K/Na atoms within the G/P structure give low operating potentials of approximately 0.29 V for K and 0.58 V for Na. Thus, the nano-heterostructure can provide a theoretical storage capacity of 433 mAh/g and 580 mAh/g respectively for K and Na. Finally, the thermal stability of a fully potassiated/sodiated G/P system at room temperature is revealed by the ab-initio MolecularDynamics (AIMD) calculations. Considering all these properties, we conclude that the G/P nano-heterostructure can be considered as a good candidate for negative-electrode-materials for both K- and Na-ion batteries.