RESEARCH

SPAN

Chemistry, discharge reactions

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Dacheng Kuai, Shen Wang, Saul Perez-Beltran, Sicen Yu, Gerard A. Real, Ping Liu, and Perla B. Balbuena, Interfacial Electrochemical Lithiation and Dissolution Mechanisms at Sulfurized Polyacrylonitrile Cathode Surface,” ACS Energy Lett., (2024), 9, 3, 810–818

Advances in sulfurized-polyacrylonitrile (SPAN)-based cathode materials promise safer and more efficient lithium–sulfur (Li-S) battery performance. To elucidate electrolyte–cathode interfacial electrochemistry and polysulfide (PS) dissolution, we emulate discharge SPAN reactions via ab initio molecular dynamics (AIMD) simulations…. View more 

Saul Perez Beltran and Perla B Balbuena,Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation,” J. Phys. Chem. C, 125, 24, 13185-13194, (2021).

Sulfurized polyacrylonitrile (SPAN) is a promising material for stable lithium–sulfur (Li–S) batteries that can potentially satisfy the demand for high-density energy storage devices for electric vehicles (EVs). However, important physical and chemical properties of the SPAN cathode material are not yet well understood. For example, the SPAN mechanical behavior that depends on the structure and … View more 

Saul Perez Beltran and Perla B Balbuena, A Solid Electrolyte Interphase to Protect the Sulfurized Polyacrylonitrile (SPAN) Composite for Li-S Batteries: Computational Approach Addressing the Electrolyte/SPAN Interfacial Reactivity,” J. Mater. Chem. A, 9, 7888-7902, (2021).

This study addresses the reactivity of multiple solvents and lithium bis(fluorosulfonyl)imide (LiFSI) at the interface with sulfurized polyacrylonitrile (SPAN) in multiple stages of lithiation via ab initio molecular dynamics simulations. Both ether 1,3-dioxolane (DOL) and dimethyl carbonate (DMC) proved stable on the lithiated SPAN surface regardless of the lithium content, meaning that neither of ... View more 

Saul Perez Beltran and Perla B. Balbuena, Sulfurized Polyacrylonitrile for High-Performance Lithium-Sulfur Batteries: In-Depth Computational Approach Revealing Multiple Sulfur’s Reduction Pathways and Hidden Li+ Storage Mechanisms for Extra Discharge Capacity,” ACS Appl. Mater. & Interfaces, 13, 1, 491-502, (2021).

Like no other sulfur host material, polyacrylonitrile-derived sulfurized carbon (SPAN) promises improved electrochemical performance for lithium–sulfur batteries, based on its compatibility with carbonate solvents and ability to prevent self-discharge and shuttle effect. However, a complete understanding of the SPAN’s lithiation mechanism is still missing because its structural features vary widely with synthesis conditions… View more 

E. P. Kamphaus and P. B. Balbuena, Polysulfide Reduction and Li2S Phase Formation in the Presence of Lithium Metal and Solid Electrolyte Interphase Layer,” J. Power Sources, 485, 229289, (2021).

Lithium sulfur battery is an attractive next generation technology that can meet many demands of modern society. Unfortunately, the lithium sulfur battery faces unique issues related to the polysulfide shuttle effect, that is due to reduction products dissolving in the electrolyte and their subsequent reduction on the lithium metal electrode. This adds further problems to the already challenging needs of understanding and engineering… View more 

Roberto C. Longo, Luis E. Camacho-Forero, Perla B. Balbuena, Li2S Growth on Graphene: Impact on the Electrochemical Performance of Li-S Batteries,” J. Chem. Phys., 152, 014701, (2020).

Lithium-sulfur batteries show remarkable potential for energy storage applications due to their high-specific capacity and the low cost of active materials, especially sulfur. However, whereas there is a consensus about the use of lithium metal as the negative electrode, there is not a clear and widely accepted architectural design for the positive electrode of sulfur batteries. The difficulties arise when trying to find a balance between… View more