Blar i forfatter Artikler, rapporter og annet (kjemi) "Bansil, Arun"

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    • Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries 

      Keshavarz, Fatemeh; Kadek, Marius; Barbiellini, Bernardo; Bansil, Arun (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-12)
      We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li0 and Li+ intercalation in ...

    • Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals 

      Kadek, Marius; Wang, Baokai; Joosten, Marc; Chiu, Wei-Chi; Mairesse, Francois; Repisky, Michal; Ruud, Kenneth; Bansil, Arun (Journal article; Tidsskriftartikkel, 2023-06-02)
      Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as the transition-metal dichalcogenides (TMDs), relativistic effects must be taken into account in first-principles calculations. We present an all-electron ...

    • Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries 

      Keshavarz, Fatemeh; Kadek, Marius; Barbiellini, Bernardo; Bansil, Arun (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-06-16)
      We discuss the characteristic factors that determine the electrochemical potentials in a metal-organic framework used as cathode for Li-ion batteries via density functional theory-based simulations. Our focus is on MIL-101(Fe) cathode material. Our study gives insight into the role of local atomic environment and structural deformations in generating electrochemical potential.