Solvation structure in dilute to highly concentrated electrolytes for lithium-ion and sodium-ion batteries

• The solvation structure of several lithium and sodium based electrolytes are explored as a function of salt concentration over a wide range via a detailed PM7 computational study. The cation coordination shells are found to be well-defined and solvent rich for dilute electrolytes, while disordered and anion rich for the more concentrated electrolytes. The Na-based electrolytes display larger cation coordination shells with a more pronounced presence of fluorine as compared to the Li-based electrolytes. The origins of the structural differences are discussed as well as their consequences for properties of battery electrolytes and battery usage-especially targeting the current large interest in highly concentrated electrolytes.

Subject headings

TEKNIK OCH TEKNOLOGIER  -- Maskinteknik -- Energiteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Mechanical Engineering -- Energy Engineering (hsv//eng)

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

TEKNIK OCH TEKNOLOGIER  -- Elektroteknik och elektronik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)

Keyword

Solvation structure

Lithium ion batteries

Sodium ion batteries

Highly concentrated electrolytes

Publication and Content Type

art (subject category)

ref (subject category)