Computational Screening of Current Collectors for Enabling Anode-free Lithium Metal Batteries

Abstract

Lithium metal cells are key towards achieving high specific energy and energy density for electrification of transportation and aviation. Anode-free cells are the limiting case of lithium metal cells involving no excess lithium and the highest possible specific energy. In addition, anode-free cells are easier, cheaper and safer as they avoid handling and manufacturing of lithium metal foils. Issues related to dendrite growth and poor cycling are magnified in anode-free cells due to lack of excess lithium. Electrolyte and current collector surface play a crucial role in affecting the cycling performance of anode-free cells. In this work, we have computationally screened for candidate current collectors that can nucleate lithium effectively and allow uniform growth. These are determined by the free energy of lithium adsorption and lithium surface diffusion barrier on candidate current collectors. Using density functional theory calculations, we show that Li-alloys possess ideal characteristics for Li nucleation and growth. These can lead to vastly improved specific energy compared to current transition metal current collectors.

arXiv comment21 pages, 5 figures, 1 table, 7 pages of Supporting Information

References in corpus (4)

• A real-space grid implementation of the Projector Augmented Wave method
• On the Origin and Implications of Li${}_2$O${}_2$ Toroid Formation in Nonaqueous Li-O${}_2$ Batteries
• Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li-O${}_2$ battery capacity
• Surface Restructuring of Nickel Sulfide Generates Optimally-Coordinated Active Sites for ORR Catalysis

Cited by in corpus (1)

• Marcus-Hush-Chidsey Kinetics at Electrode-Electrolyte Interfaces