Understanding of three different polyvinylpyrrolidone (PVP) based battery binders blends on graphene surfaces from first principles via DFT simulations

Gutiérrez, Alberto; Alomari, Noor; Aparicio, Santiago; Fleming, Paul Dan; Pekarovicova, Alexandra; Wu, Qingliu; Atilhan, Mert

doi:10.1016/j.matchemphys.2023.127548

Understanding of three different polyvinylpyrrolidone (PVP) based battery binders blends on graphene surfaces from first principles via DFT simulations

Journal Article · Tue Feb 28 23:00:00 EST 2023 · Materials Chemistry and Physics

DOI:https://doi.org/10.1016/j.matchemphys.2023.127548· OSTI ID:2418754

^[1]; Alomari, Noor ^[2]; Aparicio, Santiago ^[3]; ^[2]; Pekarovicova, Alexandra ^[2]; Wu, Qingliu ^[2]; ^[2]

Western Michigan Univ., Kalamazoo MI (United States); University of Burgos (Spain); OSTI
Western Michigan Univ., Kalamazoo MI (United States)
University of Burgos (Spain)

Binders play a crucial role in binding electrodes, current collectors, and conductive agents during battery manufacturing. The selection of the binders and their blends considerably affect various properties such as mechanical durability, adhesion performance, ionic/electronic conductivities, and solid electrolyte interface stability for lithium-ion batteries. In this work, polyvinylidene di-fluoride (PVDF), polyacrylic acid (PAA), polyvinylpyrrolidone (PVP), and lithiated polyacrylic acid (Li-PAA) were selected as the model binders, and their blends were studied on graphene surfaces. Further, among them, PVDF is hardly soluble in water unlike the other binders, so in practice, the blend of PVP:PVDF is not thought to be a proper combination. However, the PVP:PVDF binder has also been included because the purpose of this work is to calculate several electronic properties such as binding energies, intermolecular interaction energies, bond critical points, electron density, and the Laplacian of electron density at critical bonding regions of all these blends at the molecular level via density functional theory (DFT) simulations in order to evaluate and compare how is the interaction strength and bonding type of three different lithium-ion batteries (LIBs) binder blends on graphene surfaces. Most stable binder pairs and their binding mechanisms on graphene surfaces were studied. The delocalization of lithium in Li-PAA was studied with the presence of water.

View Accepted Manuscript (DOE)

Research Organization:: Western Michigan Univ., Kalamazoo MI (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office

Grant/Contract Number:: EE0009111

OSTI ID:: 2418754

Alternate ID(s):: OSTI ID: 1960996

Journal Information:: Materials Chemistry and Physics, Journal Name: Materials Chemistry and Physics Journal Issue: C Vol. 301; ISSN 0254-0584

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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