Pratik Dholabhai
Rochester Institute of Technology, NY·Materials Science·Early-career
Clean-energy materials often succeed or fail because of what happens at the scale of single atoms. This happens at the boundaries between crystals, at small defects, and on surfaces where gases react.
- Fields
Materials Science
Engineering
Chemistry
- Topics
computational materials science
carbon capture
CO2 capture
- Grants
- 2 known grants, through Nov 2027
What they work on
- Build a multiscale computational framework for the CaO + CO2 ⇌ CaCO3 looping cycle, and validate it with atomic-resolution and in situ gas-cell transmission electron microscopy, which images reactions as they happen.
- Determine how calcium hydroxide (Ca(OH)2), which forms when moisture is present, and performance-boosting dopants change looping reactivity and cycling stability, using validated simulations and experiments.
- Assess how grain boundaries, the interfaces where calcium oxide particles touch, affect CO2 capture and sintering over repeated capture-and-release cycles.
- Test whether a nearest-neighbor model of defect diffusion explains oxygen-ion transport at misfit dislocations, the line defects at mismatched oxide interfaces, using density functional theory and molecular dynamics.
- Develop a kinetic lattice Monte Carlo model that simulates how point defects and dopants move at misfit dislocations, linking dislocation structure to ion transport in solid oxide fuel cell electrolytes.
More about the research
The lab uses computer simulations, combined with experiments in its collaborative work, to understand these atomic-scale events. The goal is to design better materials for fuel cells and for capturing carbon dioxide. Both projects ask how interfaces and defects control how atoms and ions move and react.
Why it matters
Calcium oxide is inexpensive and earth-abundant. Extending its working life could make CO2 capture from the atmosphere and from combustion exhaust more practical, potentially paired with concentrated solar heat. Understanding how interface defects control oxygen-ion flow could guide the design of electrolytes for solid oxide fuel cells, an environmentally friendly way to generate electricity.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Collaborative Research: Elucidating cycling and deactivation mechanisms of earth-abundant CO2 looping sorbents under precise temperature control
NSF · Dec 2024 – Nov 2027
CAREER: Interface-mediated Ionic Transport in Mismatched Complex Oxide Heterostructures: Role of Misfit Dislocations
NSF · Jun 2021 – May 2027
Closest labs
Andre Mkhoyan
University of Minnesota, MN·Materials Science
Identify the atomic structure and chemical makeup of unconventional line defects in perovskite oxide (ABO3) thin films using atomic-resolution analytical scanning transmission electron microscopy (STEM).
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.
Qi An
Iowa State University, IA·Materials Science
Build a closed-loop AI platform that compares Bayesian optimization (choosing the most informative next test) with deep reinforcement learning (trial-and-reward learning) for designing the high-entropy carbide (Ti-Zr-Hf-Nb-Ta)C, using machine-learning force-field atomistic simulations.
The school
Rochester Institute of Technology: 9 labs on PI Pages, $78M a year on research, 65 research doctorates a year.
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