25
Nov 2025
PhD Dissertation
Intelligence for Sustainable CO₂ Conversion and Ammonia Synthesis
Committee Members Information
- Ph.D. Advisor: Professor Luigi Cavallo
- External Examiner: Professor Abhishek Kumar Singh, Indian Institute of Science.
- Committee Chair: Professor Kangming Li
- 4th Committee Member: Yoji Kobayashi
Abstract:
How can we transform greenhouse gases into useful products and make ammonia without consuming massive amounts of energy? My dissertation combines quantum chemistry with artificial intelligence to tackle these urgent challenges.
I discovered that adding hydrogen vacancies to calcium chromium nitride enables nitrogen activation under mild conditions. I showed how alkali metals tune indium oxide catalysts to selectively convert CO₂ to CO, and revealed how iron-cobalt pairs work synergistically to activate both hydrogen and CO₂ without catalyst poisoning.
Most excitingly, I used graph neural networks to predict molecular interactions on catalyst surfaces with quantum-level accuracy. By benchmarking three AI models, I demonstrated that machine learning can now screen millions of catalyst candidates in the time traditionally needed to study just one.
This work establishes a new computational framework that bridges atomic-scale understanding with AI-accelerated discovery, paving the way for sustainable catalysts that could help solve our climate crisis.
