Chemical reaction networks and opportunities for machine learning

M Wen, EWC Spotte-Smith, SM Blau… - Nature Computational …, 2023 - nature.com
Chemical reaction networks (CRNs), defined by sets of species and possible reactions
between them, are widely used to interrogate chemical systems. To capture increasingly …

Recent advances in interface engineering of silicon anodes for enhanced lithium-ion battery performance

L Wang, J Yu, S Li, F Xi, W Ma, K Wei, J Lu… - Energy Storage …, 2024 - Elsevier
Silicon, with its remarkable specific capacity of 4200 mAh g− 1 and abundant natural
resources, presents a promising anode material for lithium-ion batteries (LIBs). However, it …

Effect of the electric double layer (EDL) in multicomponent electrolyte reduction and solid electrolyte interphase (SEI) formation in lithium batteries

Q Wu, MT McDowell, Y Qi - Journal of the American Chemical …, 2023 - ACS Publications
Electrolytes, consisting of salts, solvents, and additives, must form a stable solid electrolyte
interphase (SEI) to ensure the performance and durability of lithium (Li)-ion batteries …

Elementary decomposition mechanisms of lithium hexafluorophosphate in battery electrolytes and interphases

EWC Spotte-Smith, TB Petrocelli, HD Patel… - ACS Energy …, 2022 - ACS Publications
Electrolyte decomposition constitutes an outstanding challenge to long-life Li-ion batteries
(LIBs) as well as emergent energy storage technologies, contributing to protection via solid …

Robust MXene adding enables the stable interface of silicon anodes for high-performance Li-ion batteries

J Tang, F Wu, X Dai, J Zhou, H Pang, X Duan… - Chemical Engineering …, 2023 - Elsevier
Silicon (Si)-based materials were considered to be the most promising anodes for next-
generation lithium-ion batteries because of their high theoretical specific capacity. However …

Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling

J Wagner-Henke, D Kuai, M Gerasimov, F Röder… - Nature …, 2023 - nature.com
Due to its high energy density, lithium metal is a promising electrode for future energy
storage. However, its practical capacity, cyclability and safety heavily depend on controlling …

Engineering electrode/electrolyte interphase chemistry toward high-rate and long-life potassium ion full-cell

Y Mo, W Zhou, K Wang, K Xiao, Y Chen… - ACS Energy …, 2023 - ACS Publications
Controlling the interfacial chemistries of the cathode and anode in potassium ion full-cells is
critically important for better K+ storage; however, the correlation between cathode …

Impact of electrolyte impurities and SEI composition on battery safety

F Baakes, D Witt, U Krewer - Chemical science, 2023 - pubs.rsc.org
Li-ion batteries have a potential risk of thermal runaway. Current safety evaluations in
academia and industry rely on experiments or semi-empirical simulations. This limits the …

Water increases the Faradaic selectivity of Li-mediated nitrogen reduction

M Spry, O Westhead, R Tort, B Moss… - ACS Energy …, 2023 - ACS Publications
The lithium-mediated system catalyzes nitrogen to ammonia under ambient conditions.
Herein we discover that trace amount of water as an electrolyte additive─ in contrast to prior …

Chemical reaction networks explain gas evolution mechanisms in mg-ion batteries

EWC Spotte-Smith, SM Blau, D Barter… - Journal of the …, 2023 - ACS Publications
Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to
characterize. However, such reactions are critical for a range of technological applications …