Inc 1 - Solid-State Ionics

Towards next-generation electrochemical energy storage solutions, inorganic crystalline solid-state ionic conductors can play a major role in developing a safer and more energy dense battery.

Incubator 1 — Design and Discovery of Novel Solid-State Ionic Conductors — is a synergistic project based on continuous feedback between theory and experiment to accelerate the discovery of novel materials with improved ionic conductivity, wide electrochemical stability window, and favorable mechanical properties. Key contributions include the development of a mixed DFT method for computational screening with large structural databases (EPFL), expertise in first-principles methods and the development of neural-network techniques (IBM) for the theoretical characterization of diffusion and static properties as well as expertise in materials synthesis and characterization techniques including testing protocols for solid-state battery cells (PSI). Most of the computational contributions are available to the scientific community as AiiDA workflows.

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

PSI, Villigen PSI

Related publications (until January 2023)

G. Materzanini, T. Chiarotti, N. Marzari, Solids that are also liquids: Elastic tensors of superionic materials, npj Computational Materials 9, 10 (2023). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): INC1
D. Pergolesi, C. Lawley, T. Lippert, Thin-Film Oxynitride Photocatalysts for Solar Hydrogen Generation: Separating Surface and Bulk Effects Using Synchrotron X-Ray and Neutron-Based Techniques, Solar RRL 6, 2200286 (2022). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1

L. Kahle, F. Zipoli, Quality of uncertainty estimates from neural network potential ensembles, Physical Review E 105, 015311 (2022). [Open Access URL]
Group(s): Laino / Project(s): INC1
J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, W. Wenzel, Workflow Engineering in Materials Design within the BATTERY 2030+Project, Advanced Energy Materials 2102638 (2021). [Open Access URL]
Group(s): Laino, Marzari, Pizzi / Project(s): INC1, OSP
G. Materzanini, L. Kahle, A. Marcolongo, N. Marzari, High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases, Physical Review Materials 5, 035408 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Marzari / Project(s): INC1
L. Indrizzi, N. Ohannessian, D. Pergolesi, T. Lippert, E. Gilardi, Pulsed Laser Deposition as a Tool for the Development of All Solid-State Microbatteries, Helvetica Chimica Acta 104, e2000203 (2021). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1
E. Gilardi, G. Materzanini, L. Kahle, M. Döbeli, S. Lacey, X. Cheng, N. Marzari, D. Pergolesi, A. Hintennach, T. Lippert, Li_4-xGe_1-xP_xO₄, a Potential Solid-State Electrolyte for All-Oxide Microbatteries, ACS Applied Energy Materials 3, 9910 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Lippert, Marzari, 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 2, e1900031 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino / 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, Solid State Ionics 347, 115226 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Marzari, Pergolesi, Villevieille / Project(s): INC1
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, Marzari / Project(s): INC1
L. Kahle, A. Marcolongo, N. Marzari, High-throughput computational screening for solid-state Li-ion conductors, Energy & Environmental Science 13, 928–948 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Marzari / 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
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
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
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
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
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
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
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
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
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