Theoretical investigation of zirconium carbide MXenes as prospective high capacity anode materials for Na-ion batteries. Issue 28 (29th June 2018)

• Record Type: Journal Article
• Authors: Meng, Qiangqiang; Ma, Jiale; Zhang, Yonghui; Li, Zhen; Hu, Alice; Kai, Ji-Jung; Fan, Jun
• Is Part Of: Journal of materials chemistry. Volume 6:Issue 28(2018)
• Page Start: 13652
• Page End: 13660
• Publication Date: 2018-06-29
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c8ta04417a
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : Large charge transfer and small lattice mismatch are beneficial for second layer Na atom adsorption. Abstract : Currently, MXenes have been identified as promising electrode material candidates because of their excellent energy storage and electrical conductivity. In the present study, Na adsorptions on 2D MXenes of Zr2 C, Zr3 C2, Zr2 CO2, and Zr3 C2 O2 are explored by density functional theory (DFT) calculations. We have found that Zr2 CO2 /Zr3 C2 O2 MXenes show metallic behavior after Na adsorption and exhibit a low diffusion barrier (0.29/0.32 eV) and high storage capacity (up to Zr2 CO2 Na4 /Zr3 C2 O2 Na4 stoichiometry) for Na-ion batteries (NIBs). Zr2 CO2 /Zr3 C2 O2 MXenes also exhibit excellent properties such as good electrical conductivity, low diffusion barrier, decreased equilibrium open circuit voltage (OCV), and high theoretical capacity of Na storage, due to which they can be used as promising anode materials for NIBs. In addition, the physical origin of adsorption behavior of Na atoms on Zr2 CO2 /Zr3 C2 O2 as well as on Ti3 C4, Ti3 C2 O2 and Ti3 C2 S2 MXenes is studied. Our results give insights into understanding the manner in which the theoretical capacity can be efficiently tuned by charge transfer and lattice mismatch factors, which will be useful for designing other 2D anode materials for NIBs.