Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020‏ - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Unveiling Oxygen Redox Activity in P2-Type NaxNi0.25Mn0.68O2 High-Energy Cathode for Na-Ion Batteries

A Massaro, AB Munoz-Garcia, PP Prosini… - ACS Energy …, 2021‏ - ACS Publications
Na-ion batteries are emerging as convenient energy-storage devices for large-scale
applications. Enhanced energy density and cycling stability are key in the optimization of …

First-principles investigation of structural, electronic, optical, and magnetic properties of a scintillating double perovskite halides (Cs2LiCeX6) with (X= F, Br, and I)

A Zaghrane, H Ouhenou, E Darkaoui, M Agouri… - Chinese Journal of …, 2024‏ - Elsevier
In this study, several physical properties (structural, electronic, magnetic, and optical) of a
scintillating double perovskite halide Cs 2 LiCeX 6 (X= F, Br, and I) are investigated using …

Polymer modification of surface electronic properties of electrocatalysts

A Venugopal, LHT Egberts, J Meeprasert… - ACS Energy …, 2022‏ - ACS Publications
Finding alternative ways to tailor the electronic properties of a catalyst to actively and
selectively drive reactions of interest has been a growing research topic in the field of …

Structural Evolution of Air-Exposed Layered Oxide Cathodes for Sodium-Ion Batteries: An Example of Ni-doped NaxMnO2

G Brugnetti, C Triolo, A Massaro, I Ostroman… - Chemistry of …, 2023‏ - ACS Publications
Sodium-ion batteries have recently aroused the interest of industries as possible
replacements for lithium-ion batteries in some areas. With their high theoretical capacities …