3 papers
cond-mat.mtrl-sci2026
Nanoconfined Grain Boundaries Increase Conductivity of Polycrystalline Molecular Crystals
Shujit Chandra Paul, William A. Goddard, Michael J. Zdilla +2
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic…
cond-mat.mtrl-sci2025
Enhanced activity in layered-metal-oxide-based oxygen evolution catalysts by layer-by-layer modulation of metal ion identity
Ran Ding, Daniel Maldonado-Lopez, Jacob E. Henebry +2
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})…
physics.comp-ph2024
Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO, NiO, and KCoO
Raj K. Sah, Michael J. Zdilla, Eric Borguet +1
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry op…