An open access tool for exploring machine learning model choice for battery life cycle prediction

Autor: Nicole S. Schauser, Christianna N. Lininger, Eli S. Leland, Tal Z. Sholklapper

Publikováno v: Frontiers in Energy Research, Vol 10 (2022)

Early and accurate battery lifetime predictions could accelerate battery R&D and product development timelines by providing insights into performance after only a few days or weeks of testing rather than waiting months to reach degradation thresholds

Externí odkaz: https://doaj.org/article/652546e0731c410d9fdc93b1f14710dd

Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective

Autor: Alyson Abraham, Lisa M. Housel, Christianna N. Lininger, David C. Bock, Jeffrey Jou, Feng Wang, Alan C. West, Amy C. Marschilok, Kenneth J. Takeuchi, Esther S. Takeuchi

Publikováno v: ACS Central Science, Vol 2, Iss 6, Pp 380-387 (2016)

Externí odkaz: https://doaj.org/article/36c652f829d64056b45982c8efd4332b

Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

Autor: Martin Head-Gordon, Alexis T. Bell, Christianna N. Lininger, Teresa Head-Gordon, Elliot Rossomme

Publikováno v: Physical Chemistry Chemical Physics. 22:781-798

We report the adiabatic energy decomposition analysis (EDA) of density functional theory (DFT) results, shedding light on the physical content of binding energies and carbon monoxide (CO) frequency (υCO) shifts in select first-row transition metal m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ea4d5e3d0082a8a0ef178f4d55b1456
https://doi.org/10.1039/c9cp04643g

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

Autor: Elliot Rossomme, Teresa Head-Gordon, Martin Head-Gordon, Zhou Lin, Valerie Vaissier Welborn, Christianna N. Lininger, Wan-Lu Li, Alexis T. Bell, Joseph A. Gauthier

Publikováno v: Physical chemistry chemical physics : PCCP. 23(15)

Density Functional Theory (DFT) is currently the most tractable choice of theoretical model used to understand the mechanistic pathways for electrocatalytic processes such as CO2 or CO reduction. Here, we assess the performance of two DFT functionals

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fe4b73b0fdf4aa7dec41adb0fef788e
https://pubmed.ncbi.nlm.nih.gov/33885049

Galvanostatic interruption of lithium insertion into magnetite: Evidence of surface layer formation

Autor: Esther S. Takeuchi, Nicholas W. Brady, Zhou Lin, Kenneth J. Takeuchi, K.W. Knehr, Alan C. West, Amy C. Marschilok, Christina A. Cama, Christianna N. Lininger

Publikováno v: Brady, NW; Knehr, KW; Cama, CA; Lininger, CN; Lin, Z; Marschilok, AC; et al.(2016). Galvanostatic interruption of lithium insertion into magnetite: Evidence of surface layer formation. Journal of Power Sources, 321, 106-111. doi: 10.1016/j.jpowsour.2016.04.117. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/4t02z77m

© 2016 Elsevier B.V. All rights reserved. Magnetite is a known lithium intercalation material, and the loss of active, nanocrystalline magnetite can be inferred from the open-circuit potential relaxation. Specifically, for current interruption after

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be1b3d2f3e60fb3c0c092dcdf5600780
https://doi.org/10.1016/j.jpowsour.2016.04.117