José L. Mendoza-Cortés

Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study

Abstract The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy’s targets of 6.5 wt% and 50 g L −1 for automotive applications. We present a computational study of ferrocene-functionalized co...

How does intercalation reshape layered structures? A first-principles study of sodium insertion in layered potassium birnessite

This work presents a first-principles study of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, δ-MnO2) using hybrid-level density functional theory. Understanding the intercalation processes of δ-MnO2 is a vital step in advancing i...