4 papers
Atomic-Scale Mechanisms of Li-Ion Transport Mediated by Li10GeP2S12 in Composite Solid Polyethylene Oxide Electrolytes
Syed Mustafa Shah, Musawenkosi K. Ncube, Mohammed Lemaalem +8
Polymer electrolytes incorporating LiGePS (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though…
Ionic Interdiffusion at Cathode-Solid-Electrolyte Interface: A Machine Learning-Assisted Multiscale Investigation and Mitigation Strategies
Musawenkosi K. Ncube, Pallab Barai, Selva Chandrasekaran Selvaraj +3
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermody…
Interactive Multiscale Modeling to Bridge Atomic Properties and Electrochemical Performance in Li-CO Battery Design
Mohammed Lemaalem, Selva Chandrasekaran Selvaraj, Ilias Papailias +5
Li-CO batteries are promising energy storage systems due to their high theoretical energy density and CO fixation capability, relying on reversible LiCO/C formation…
Exploring the Coexistence of Spin States in [Fe-(tpy-ph)] Complexes on Au(111) using ab initio calculations
Naveen K. Dandu, Alex Taekyung Lee, Sergio Ulloa +3
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)] molecule in both gas phase and on a Au(111) substrate us…