Ti2P monolayer as a high performance 2-D electrode material for ion batteries. Issue 33 (11th August 2020)

• Record Type: Journal Article
• Authors: Cheng, Zishuang; Zhang, Xiaoming; Zhang, Hui; Liu, Heyan; Yu, Xiao; Dai, Xuefang; Liu, Guodong; Chen, Guifeng
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 33(2020)
• Page Start: 18480
• Page End: 18487
• Publication Date: 2020-08-11
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp02874f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Electrical conductivity, storage capacity and ion diffusion ability are three crucial parameters for battery electrode materials. Abstract : Electrical conductivity, storage capacity and ion diffusion ability are three crucial parameters for battery electrode materials. However, rare existing two-dimensional (2-D) electrode materials can achieve high performances in all these parameters. Here, we report that a 2-D transition-metal phosphide, the Ti2 P monolayer, is a promising superior electrode material which realizes high performances in all the parameters mentioned above. The Ti2 P monolayer has a stable honeycomb crystal structure. It has a metallic electronic structure with Li/Na adsorption, which ensures good electrical conductivity during the battery operation. We find that Li/Na can chemically bond to the Ti2 P substrate, with specific charge exchanges. Our results show the Li/Na capacity in the Ti2 P monolayer is about 846 mA h g −1, which is much higher than that of the graphite anode. Remarkably, the Li/Na diffusion barrier on the Ti2 P monolayer is only 12–16 meV, which is lower than that in all 2-D anode materials proposed till now. Our work highly promises that theTi2 P monolayer can serve as a superior anode material for Li-ion/Na-ion batteries by providing good electrical conductivity, high storage capacity and ultrafast ion diffusion.