activity
19952026
most citedAb initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes

293 citations · 3.2k across the 36 of their papers we have counts for

collaborators

38 papers

cond-mat.soft2026★ 2 cited

Anomalous Ion Confinement Penalties and Giant Ion-Screening Effects in One-Dimensional Nanopores

Kevin Leung

Nanoconfinement reduces the favorable hydration free energies of single ions, which is correlated with ion rejection and modified chemical reactivity in water-filled nanopores. Man…

physics.chem-ph2022★ 56 cited

Adsorption at Nanoconfined Solid-Water Interfaces

Anastasia G. Ilgen, Kevin Leung, Louise J. Criscenti +1

Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the envir…

cond-mat.mtrl-sci2022★ 12 cited

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-coated Aluminum/Water Interface Model for Corrosion Applications

Kevin Leung

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and…

cond-mat.mtrl-sci2022★ 37 cited

Galvanic Corrosion and Electric Field in Lithium Anode Passivation Films: Effects on Self-Discharge

Kevin Leung, Laura C. Merrill, Katharine L. Harrison

Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can…

cond-mat.mtrl-sci2021★ 37 cited

First Principles, Explicit Interface Studies of Oxygen Vacancy and Chloride in Alumina Films for Corrosion Applications

Kevin Leung

Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still…

cond-mat.mtrl-sci2021★ 68 cited

Edge-Propagation Discharge Mechanism in CFx Batteries -- a First Principles and Experimental Study

Kevin Leung, Noah B. Schorr, Matthew Mayer +3

Graphite fluoride (CFx) cathodes coupled with lithium anodes yield one of the highest theoretical energy densities (>860 Wh/g) among primary batteries. In practice, the observed di…