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Elucidating the Structure of the Magnesium Aluminum Chloride Complex electrolyte for Magnesium-ion batteries
Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng +6
We present a rigorous analysis of the Magnesium Aluminum Chloro Complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use…
Calibrating transition metal energy levels and oxygen bands in first principles calculations: accurate prediction of redox potentials and charge transfer in lithium transition metal oxides
Dong-Hwa Seo, Alexander Urban, Gerbrand Ceder
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many…
First-principles evaluation of Multi-valent cation insertion into Orthorhombic VO
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Rahul Malik +3
A systematic first principles evaluation of the insertion behavior of multi-valent cations in orthorhombic VO is performed. Layer spacing, voltage, phase stability, and ion…
The intercalation phase diagram of Mg in VO from first principles
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Aziz Abdellahi +3
We have investigated Mg intercalation into orthorhombic VO, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state MgVO…
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Non-Aqueous Electrolytes
Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Rahul Malik +5
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ( 3 V) intercalation cathode offer a realistic design pathway toward significant…