Inc 1 - Solid-State Ionics

There is a major need for solid-state ionic conductors that have sufficient performance, address the mechanical issues intrinsic to current ceramic ion conductors and that can be manufactured in a scalable and cost-effective process. Primary objective for the project Inc 1 — Design and Discovery of Novel Solid-State Ionic Conductors — is the accelerated discovery of novel materials with improved ionic conductivity and that are electrochemically stable. Li-ion conductors are targeted first, with Na-ion conductors as possible follow-ups.

The project is led by Teodoro Laino.

Group Leaders

Teodoro Laino

Teodoro Laino

Project leader

IBM, Rüschlikon

Nicola Marzari

Nicola Marzari

Director

EPFL, Lausanne

Daniele Pergolesi

Daniele Pergolesi

Group leader, Inc1

PSI, Villigen PSI

Related publications (until January 2020)

T. Binninger, A. Marcolongo, M. Mottet, V. Weber, T. Laino, Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials, Journal of Materials Chemistry A 8, 1347 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino / Project(s): INC1
L. Kahle, A. Marcolongo, N. Marzari, High-throughput computational screening for solid-state Li-ion conductors, Energy & Environmental Science (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): INC1
L. Kahle, X. Cheng, T. Binninger, S. D. Lacey, A. Marcolongo, F. Zipoli, E. Gilardi, C. Villevieille, M. E. Kazzi, N. Marzari, D. Pergolesi, The solid-state Li-ion conductor Li₇TaO₆: A combined computational and experimental study, arXiv:1910.11079, to be published inSolid State Ionics (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Marzari, Pergolesi, Villevieille / Project(s): INC1
M. Cococcioni, N. Marzari, Energetics and cathode voltages of LiMPO₄ olivines (M = Fe, Mn) from extended Hubbard functionals, Physical Review Materials 3, 033801 (2019). [Open Access URL]
Group(s): Marzari / Project(s): INC1
D. Ferri, D. Pergolesi, E. Fabbri, Energy Conversion Processes with Perovskite-type Materials, CHIMIA 73, 913–921 (2019). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1
F. Haydous, M. Döbeli, W. Si, F. Waag, F. Li, E. Pomjakushina, A. Wokaun, B. Gökce, D. Pergolesi, T. Lippert, Oxynitride Thin Films versus Particle-Based Photoanodes: A Comparative Study for Photoelectrochemical Solar Water Splitting, ACS Applied Energy Materials 2, 754 (2019). [Open Access URL]
Group(s): Lippert, Pergolesi / Project(s): INC1, PP7
A. Marcolongo, T. Binninger, F. Zipoli, T. Laino, Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme, ChemSystemsChem 1, e1900031 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino / Project(s): INC1
M. Mottet, A. Marcolongo, T. Laino, I. Tavernelli, Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations, Physical Review Materials 3, 035403 (2019). [Open Access URL]
Group(s): Laino, Tavernelli / Project(s): INC1
F. Nattino, M. Truscott, N. Marzari, O. Andreussi, Continuum models of the electrochemical diffuse layer in electronic-structure calculations, The Journal of Chemical Physics 150, 041722 (2019). [Open Access URL]
Group(s): Marzari / Project(s): INC1
W. Si, Z. P. Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, T. Lippert, Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation, The Journal of Physical Chemistry C 123, 26211 (2019). [Open Access URL]
Group(s): Lippert, Marzari, Pergolesi / Project(s): INC1, PP7
O. Andreussi, G. Fisicaro, Continuum embeddings in condensed-matter simulations, International Journal of Quantum Chemistry 119, e25725 (2018). [Open Access URL]
Group(s): Goedecker, Marzari / Project(s): INC1
J. Huang, N. Hörmann, E. Oveisi, A. Loiudice, G. L. De Gregorio, O. Andreussi, N. Marzari, R. Buonsanti, Potential-induced nanoclustering of metallic catalysts during electrochemical CO₂ reduction, Nature Communications 9, 3117 (2018). [Open Access URL]
Group(s): Buonsanti, Marzari / Project(s): PP7, INC1
L. Kahle, A. Marcolongo, N. Marzari, Modeling lithium-ion solid-state electrolytes with a pinball model, Physical Review Materials 2, 065405 (2018). [Open Access URL]
Group(s): Marzari / Project(s): INC1
B. Kim, X. Cheng, D. F. Abbott, E. Fabbri, F. Bozza, T. Graule, I. E. Castelli, L. Wiles, N. Danilovic, K. E. Ayers, N. Marzari, T. J. Schmidt, Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba_0.5Sr_0.5Co_0.8Fe_0.2O_2+δ and PrBaCo₂O_5+δ, Advanced Functional Materials 28, 1804355 (2018). [Open Access URL]
Group(s): Marzari, Schmidt / Project(s): PP7, INC1
I. Timrov, N. Marzari, M. Cococcioni, Hubbard parameters from density-functional perturbation theory, Physical Review B 98, 085127 (2018). [Open Access URL]
Group(s): Marzari / Project(s): INC1

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