CANEPA Pieremanuele

Research Interests

I apply computational materials science methods to advance the understanding of materials properties for energy storage and conversion. Particular emphasis is given to ab initio molecular dynamics (AIMD) and high-throughput density functional theory (DFT) methods to understand the behaviour of materials. These techniques are utilized to unravel a variety of relevant problems in novel high-energy batteries, such as, the interfaces between electrolytes and electrodes, the intercalation of ions in electrodes, and the compositional phase diagrams of these materials. My research leverages the synergy between high-throughput computations and the power of supercomputers and scientists for the discovery of novel materials and molecules. The models derived from this research contribute to the rational design of new electrode materials, such as ionic conductors and liquid electrolytes for energy-dense and sustainable energy storage systems.

Selected Publications:

1. P. Canepa, S.-H. Bo, S. G. Gopalakrishnan, W. D. Richards, Y. Wang, S. G. Gopalakrishnan and G. Ceder, High Magnesium Mobility in Ternary Spinel Chalcogenides, Nat. Commun. 8, 1759 (2017).
2. P. Canepa, S. G. Gopalakrishnan, D. C. Hannah, R. Malik, M. Liu, K. Gallagher, K. Persson and G. Ceder, Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges, Chem. Rev. 117 (5), 4287-4341 (2017).
3. P. Canepa, J. A. Dawson, S. G. Gopalakrishnan, J. M. Statham, S. C. Parker, and M. S. Islam, Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte, Chem. Mater. 30 (9), 3019–3027 (2018).
4. P. Canepa, S. Jayaraman, L. Cheng, N. N. Rajput, S. G. Gopalakrishnan, L. A. Curtis, K. A. Persson and G. Ceder, Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries, Energy Environ. Sci. 8, 3718 (2015).
5. P. Canepa, S. G. Gopalakrishnan, R. Malik, S. Jayaraman, Z. Rong, K. R. Zavadil, K. A. Persson and G. Ceder, Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Non-Aqueous Electrolytes, Chem. Mat. 27, 3317 (2015).
6. S. G. Gopalakrishnan, P. Canepa, W. D. Richards, R. Malik and G. Ceder, Role of structural H₂O in intercalation electrodes: the case of Mg in Nanocrystalline Xerogel-V2O5, Nano. Lett. 16, 2426 (2016).
7. S. G. Gopalakrishnan, P. Canepa, A. Abdellahi, A. Urban, R. Malik and G. Ceder, The Intercalation phase diagram of Mg in V2O5 from first- principles, Chem. Mat. 27, 3733 (2015)
8. M. Liu, Z. Rong, R. Malik, P. Canepa, A. Jain, G. Ceder and K. A. Persson, Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations, Energy Environ. Sci. 8, 964 (2015).
9. P. Canepa, N. Nijem, Y. J. Chabal and T. Thonhauser, Diffusion of Small Molecules in Metal Organic Framework Materials, Phys. Rev. Lett. 110, 026102 (2013)