Transition metal Si-chalcogenides: A new two-dimensional anode material for Na-ion batteries
Document Type
Article
Publication Date
10-1-2024
Abstract
Sodium (Na) ion batteries (SIB) hold great importance in energy storage due to their potential to offer a sustainable and cost-effective alternative to traditional lithium-ion batteries. Na is abundantly available and less expensive than lithium, making it an attractive option for large-scale energy storage applications. In the present work, we have predicted a series of 2D transition metal (TM) Si-chalcogenides (TMSiCs), TM2X2Si (TM = Ta, Nb and X = S, Se), which exhibit metallic characteristics. All these materials are dynamically stable, but only Ta2S2Si, Ta2Se2Si and Nb2Se2Si are thermally stable even at an elevated temperature of 400 K. Through first-principles calculations, we show that Ta2S2Si, Ta2Se2Si and Nb2Se2Si are promising anode materials for SIB. These materials have a low Na migration barrier in the range of 0.13 to 0.17 eV, which could enhance the cycling performance of the SIB. The calculated average open circuit voltage (OCV) is small, i.e. 0.48, 0.4 and 0.47 V for Ta2S2Si, Ta2Se2Si and Nb2Se2Si, respectively, which suggests the possibility of higher output voltage and larger energy density of the battery. The maximum Na ion capacities for Ta2S2Si, Ta2Se2Si and Nb2Se2Si are calculated to be 206.6, 171.3 and 252.4 mA h g-1, respectively. Our results could provide fundamental insights into TM2X2Si for energy storage applications. Using the first-principles method, the electronic, mechanical, and electrochemical properties of 2D Ta2Se2Si, Ta2S2Si, and Nb2Se2Si as anode materials for sodium-ion batteries are evaluated.
Keywords
Lithium compounds, Niobium compounds, Sodium compounds, Tantalum compounds, Thulium compounds, Vanadium compounds
Divisions
PHYSICS
Funders
Kementerian Pendidikan Malaysia,NYCU,National Development Fund,Co-creation Platform of the Industry-Academia Innovation School,Universiti Malaya [Grant no. NSTC 112-2622-8-A49-020, NSTC 112-2622-8-A49-013-SB, NSTC 113-2634-F-A49-008, NSTC 112-2218-E-A49-018],Ministry of Higher Education, Malaysia [Grant no. FRGS/1/2021/STG07/UM/02/1]
Publication Title
Physical Chemistry Chemical Physics
Volume
26
Issue
38
Publisher
Royal Society of Chemistry
Publisher Location
THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND