Emerging atomistic modeling methods for heterogeneous electrocatalysis

Z Levell, J Le, S Yu, R Wang, S Ethirajan… - Chemical …, 2024 - ACS Publications
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries

C Li, R Kingsbury, AS Thind, A Shyamsunder… - Nature …, 2023 - nature.com
Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …

Stability and redox mechanisms of Ni-rich NMC cathodes: insights from first-principles many-body calculations

H Banerjee, CP Grey, AJ Morris - Chemistry of Materials, 2024 - ACS Publications
Ni-rich LiNi a Mn b Co c O2 (NMC) cathodes undergo a series of degradation reactions, a
prominent one being oxygen loss from the surface of the NMC particles; this process is more …

Elucidating a dissolution–deposition reaction mechanism by multimodal synchrotron X-ray characterization in aqueous Zn/MnO 2 batteries

VR Kankanallu, X Zheng, D Leschev… - Energy & …, 2023 - pubs.rsc.org
Aqueous Zn/MnO2 batteries with their environmental sustainability and competitive cost, are
becoming a promising, safe alternative for grid-scale electrochemical energy storage …

Theoretical approaches to study degradation in Li-ion battery cathodes: Crucial role of exchange and correlation

H Banerjee, AJ Morris - Journal of Materials Research, 2024 - Springer
Li-ion batteries have become essential in energy storage, with demand rising steadily.
Cathodes, crucial for determining capacity and voltage, face challenges like degradation in …

High-spin state of a ferrocene electron donor revealed by optical and X-ray transient absorption spectroscopy

JH Burke, DY Bae, RF Wallick, CP Dykstra… - Journal of the …, 2024 - ACS Publications
Ferrocene is one of the most common electron donors, and map** its ligand-field excited
states is critical to designing donor–acceptor (D–A) molecules with long-lived charge …

Speciation of toxic pollutants in Pb/Zn smelter slags by X-ray Absorption Spectroscopy in the context of the literature

DT Chen, A Roy, YQ Li, A Bogush, WY Au… - Journal of Hazardous …, 2023 - Elsevier
Pb/Zn smelter slag is a hazardous industrial waste from the Imperial Smelting Process (ISP).
The speciation of zinc, lead, copper and arsenic in the slag controls their recovery or fate in …

Bridging the gap between the X-ray absorption spectroscopy and the computational catalysis communities in heterogeneous catalysis: a perspective on the current …

R Rana, FD Vila, AR Kulkarni, SR Bare - ACS Catalysis, 2022 - ACS Publications
X-ray absorption spectroscopy (XAS)[extended X-ray absorption fine structure (EXAFS) and
X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous …

Understanding Trace Iron and Chromium Incorporation During Gibbsite Crystallization and Effects on Mineral Dissolution

Y Zhao, MP Prange, M Zong, Y Wang… - Environmental …, 2024 - ACS Publications
Incorporation of pollutants, eg, heavy metals, or critical elements, eg, lithium, as impurities in
mineral phases can significantly affect their mobility or sequestration in the environment …

Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

T Pechersky-Savich, B Xu, M Varenik, J Li… - Chemistry of …, 2024 - ACS Publications
By combining experimental data with density functional theory-based ab initio molecular
dynamics modeling, this work provides evidence that nonclassical electrostriction in …