Jose Mendoza-Cortes
Michigan State University, MI·Chemistry
Plants split water using sunlight, and batteries store electricity by moving ions into electrodes. Both depend on chemistry at the level of individual atoms and electrons that is hard to see directly.
- Fields
Chemistry
Materials Science
Physics
- Topics
computational chemistry
quantum chemistry
density functional theory
- Grants
- 2 known grants, through Aug 2029
What they work on
- Determine whether oxygen–oxygen bonds form by nucleophilic attack or radical coupling in a manganese cubane with a dangling Mn(V)=O unit, combining kinetics, isotope labeling, EPR, X-ray spectroscopy and quantum-chemical calculations.
- Characterize the electronic structures of an isolable S3/S4 pair of highly oxidized manganese cubane models of the oxygen-evolving complex using quantum chemistry, multi-edge spectroscopy and quantum crystallography.
- Simulate how anions insert into graphene and surface-modified graphite electrodes of dual-ion batteries, using hybrid density functional theory, ab initio molecular dynamics and the nudged elastic band method.
- Model how protective graphene-electrolyte interphases formed by heteroatoms, grafted molecules or polymers suppress electrode degradation, using reactive molecular dynamics alongside spectroscopy and electrochemical microscopy data from collaborators.
More about the research
Here, quantum-mechanical computer simulations are paired with experimental partners to explain how these reactions work. In one project, the reaction is a natural water-splitting catalyst. In the other, it is the breakdown of battery electrodes. Both could guide cheaper, more sustainable energy technologies.
Why it matters
Knowing how Photosystem II's manganese cluster makes oxygen could guide the design of inexpensive, earth-abundant catalysts for producing hydrogen fuel. More durable dual-ion batteries with carbon electrodes could offer high-voltage, lower-cost storage for renewable energy without relying on critical minerals, helping move beyond current lithium-ion technology.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Collaborative Research: Electronic Structure and Mechanism of Oxygen Evolution from Synthetic Heterocubane Topological Mimics of the Oxygen-Evolving Complex of Photosystem II
NSF · Sep 2026 – Aug 2029
Collaborative Research: Improving Sustainable Dual-Ion Battery Performance Through Stabilization of the Cathode-Electrolyte Interphase Using Ultrathin Graphitic Electrodes
NSF · Sep 2024 – Aug 2027
Closest labs
Md Mahbubul Islam
Wayne State University, MI·Materials Science·Early-career
Predict how structure relates to catalytic activity for single-atom catalysts on nitride MXenes and transition metal oxides in Mg-CO2 batteries, using density functional theory combined with machine learning.
Peng Liu
University of Pittsburgh, PA·Chemistry
Identify the rate- and selectivity-determining transition states of metal-catalyzed alkene functionalization reactions, using density functional theory and ab initio molecular dynamics simulations.
Srinivasan Iyengar
Indiana University, IN·Chemistry
Implement the graph-theory-based fragmentation method asynchronously on hybrid quantum/classical hardware, sending the steepest-scaling calculations to quantum processors and the molecular decomposition to classical computers.
The school
Michigan State University: 28 labs on PI Pages, $932M a year on research, 555 research doctorates a year.
Reach out
A start for your email. Fill in the brackets.