Lithium and sodium adsorption properties of monolayer antimonene. (September 2017)

• Record Type: Journal Article
• Authors: Sengupta, Amretashis; Frauenheim, Thomas
• Is Part Of: Materials today energy. Volume 5(2017)
• Page Start: 347
• Page End: 354
• Publication Date: 2017-09
• Subjects: Li-ion battery -- Na-ion battery -- 2D materials -- DFT; Energy development -- Periodicals; Energy industries -- Periodicals; Power resources -- Periodicals; Energy policy -- Periodicals; Energy development; Energy industries; Energy policy; Power resources; Electronic journals; Periodicals; 621.042
• DOI: 10.1016/j.mtener.2017.08.002
• Languages: English
• ISSNs: 2468-6069

Abstract

Abstract: The recently discovered 2 dimensional form of antimony can be of sufficient interest in lithium/sodium ion batteries (LIB/NIB) owing to its successful experimental isolation into free standing flakes, good electrical properties and excellent stability. In this work we report ab-initio studies on the Lithium (Li) and Sodium (Na) atom adsorption properties of free standing monolayer antimonene (Sb) sheet. With generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) exchange correlation, inclusive of van der Waals correction by Grimme's DFT-D2 method, we evaluate the lithiation/sodiation mechanisms of the buckled honeycomb structure of monolayer Sb. Our calculations show 2D Sb as a promising candidate for anode material in NIB with specific capacity of 320 mAh g −1, open circuit voltage of upto 1.22 V and small diffusion barrier of 0.114 eV. The high capacity and good Na diffusion properties also hold promise for Na-air batteries and supercapacitors. Graphical abstract: Highlights: Li and Na adsorption properties of 2D antimonene (Sb) investigated from first-principles. High specific capacity and small diffusion barriers found for Na adsorption. 2D-Sb holds promise in Na-ion batteries and other devices as supercapacitors.