Hao LiPrincipal Investigator, Ph.D.

| Job | Professor (Distinguished Professor) and Principal Investigator, AIMR | 
|---|---|
| Group | Mathematical Science Group | 
| Laboratory | Li Lab![]()  | 
| Address | Room 4A, AIMR Main Building, Katahira Campus (2-1-1, Katahira, Aoba-ku, Sendai 980-8577)  | 
| li.hao.b8@tohoku.ac.jp | |
| Related Site | 
Research Interests
- Catalysis and materials theory
 - Data science for materials design
 - Computational methodology development based upon artificial intelligence
 - "e-Refinery” for sustainable production
 
Related Information
- 10/29/2025 Press Releases Two Chemical Reaction are Better than One
 - 10/22/2025 Press Releases Decoding How pH Controls the Chemistry of Clean Energy
 - 10/15/2025 Press Releases Pyridinic-N Incorporated Phthalocyanine for Efficient and Durable CO2 Electroreduction
 - 10/03/2025 Press Releases Artificial Intelligence Technology in Environmental Research and Health
 - 09/26/2025 Press Releases An Energy-Efficient Method to Convert Water Pollutants into Useful Ammonia
 - 09/09/2025 Press Releases Creating a Top-Tier, High-Density W Single Atom Catalyst
 - 09/03/2025 Press Releases Using AI to Improve Nickel Catalysts for Converting Carbon Dioxide into Methane
 - 09/01/2025 Press Releases Layered Cobalt Catalyst Reimagines Pigment as a Pathway for Carbon Dioxide Recycling
 - 08/22/2025 Press Releases Dynamic Evolution of Fe–N–C Catalysts for Oxygen Reduction in Acid
 - 08/20/2025 Press Releases Fullerene’s Role as an Efficient, Metal-free Catalyst for Clean Energy
 - 08/05/2025 Press Releases Advancing Electrochemical Nitrate Reduction
 - 08/05/2025 Press Releases Producing Sustainable Aviation Fuel Precursors with the Furfural Reduction Reaction
 - 07/31/2025 Press Releases AI-powered Materials Map Speeds Up Materials Discovery
 - 07/22/2025 Press Releases New Study Clarifies Catalyst Design for Cleaner Ammonia Production
 - 07/14/2025 Press Releases New Insights into Pd and Pt Catalyst Surface Reconstruction and Reaction Selectivity
 - 07/04/2025 Press Releases Machine Learning Potential-Driven Insights into pH-Dependent CO2 Reduction
 - 07/02/2025 Press Releases Data-Driven Strategies to Advance Methane Pyrolysis Catalysts
 - 06/05/2025 Press Releases A Fresh New Way to Produce Freshwater: Sonicated Carbon Nanotube Catalysts
 - 06/02/2025 Press Releases New Hydrogenation Reaction Mechanism for Superhydride Revealed by Machine Learning
 - 05/30/2025 Press Releases Single-Atom Catalysts Change Spin State When Boosted by a Magnetic Field
 - 05/29/2025 Press Releases Digital Discovery Unlocks Durable Catalyst for Acidic Water Splitting
 - 05/21/2025 Press Releases Data-Driven Approach Identifies Promising CO2 Conversion Catalysts
 - 05/15/2025 Press Releases New Dual-Atom Catalyst Boosts Performance of Zinc-Air Batteries for Real-World Applications
 - 05/08/2025 Press Releases Advancing Electrocatalyst Discovery Through the Lens of Data Science
 - 04/30/2025 Press Releases How Can We Optimize Solid-State Batteries? Try Asking AI
 - 04/28/2025 Research Highlights Carbon Nanomaterials: Machine learning unveils carbon growth mechanism
 - 04/25/2025 Press Releases Affordable Hydrogen Fuel Production Using Surface Reconstruction Strategy
 - 04/23/2025 Press Releases New Porous Crystal Catalyst Offers Durable, Efficient Solution for Clean Hydrogen Production
 - 04/17/2025 Press Releases A New Take on the Abilities of Hydrogen Binding Energy for Use in Single Atom Catalysts
 - 04/08/2025 Press Releases Turning Pollution into Fuel with Record-Breaking CO2-to-CO Conversion Rates
 - 03/11/2025 Press Releases Gd-Induced Oxygen Vacancy Activates Lattice Oxygen Oxidation for Water Electrolysis
 - 03/10/2025 Press Releases Rational Design of Precatalysts for Efficient Hydrogen Production
 - 02/26/2025 Press Releases Researchers Uncover Key Insights into CO2 Reduction Using SnO-Based Electrocatalysts
 - 02/19/2025 Press Releases A Breakthrough in Hydrogen Catalysis: Electronic Fine-Tuning Unlocks Superior Performance
 - 02/18/2025 Press Releases Why Weak-Binding M–N–C Catalysts Defy Expectations in Oxygen Reduction Reactions
 - 02/17/2025 Press Releases Using a Data-Driven Approach to Synthesize Single-Atom Catalysts That Can Purify Water
 - 02/14/2025 Press Releases Breakthrough Catalyst Boosts Green Hydrogen Production with Enhanced OER Efficiency and Stability
 - 01/15/2025 Press Releases Researchers Unlock New Insights into Tin-Based Catalysts for Electrochemical CO2 Reduction
 - 11/20/2024 Press Releases Analyzing the Structure-Performance Relationships of Electrocatalysts
 - 11/15/2024 Press Releases Novel Magnetic Field Integration Enhances Green Hydrogen Peroxide Production
 - 11/13/2024 Press Releases New Platinum-Nickel Core-Shell Catalyst Shows Stability for Oxygen Reduction Reactions
 - 09/13/2024 Press Releases Erbium Doping Enhances the Oxygen Evolution Performance of Cobalt Oxide in Acidic Medium
 - 09/11/2024 Press Releases Chromium Doping Enhances Catalyst Performance for Faster Oxygen Evolution
 - 09/11/2024 Press Releases The Mechanisms Behind Cobalt X-ide Electrocatalysts
 - 09/02/2024 Press Releases Innovative Copper-Based Catalyst Paves the Way for Sustainable Ammonia Production
 - 08/28/2024 Press Releases Rare Earth Single Atoms Enhance Manganese Oxide’s Electrochemical Oxygen Evolution
 - 08/27/2024 Press Releases Insights into Spinel Cobalt Oxides May Lead to Efficient Ammonia Synthesis
 - 05/22/2024 Press Releases Machine Learning Accelerates Discovery of High-Performance Metal Oxide Catalysts
 - 05/16/2024 Press Releases New Data-Driven Model Rapidly Predicts Dehydrogenation Barriers in Solid-State Materials
 - 05/15/2024 Press Releases Researchers Unlock Vital Insights into Metal–Nitrogen–Carbon Catalysts’ Reaction Mechanism
 - 03/28/2024 Press Releases Benchmarking Theory with Experiments for Oxygen Reduction Catalysts
 - 03/25/2024 Press Releases Rectifying AI’s Usage in the Quest for Thermoelectric Materials
 - 03/22/2024 Press Releases Electrocatalytic Ammonia Synthesis: Towards an Environmentally Means of Producing Ammonia
 - 03/07/2024 Press Releases Deciphering Catalysts: Unveiling Structure-Activity Correlations
 - 02/22/2024 Seminars & Symposium [3/5] Online Workshop “2024 DTU-AIMR Catalyst Workshop: Catalyst Design for a Greener Tomorrow”
 - 02/21/2024 Press Releases Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts
 - 02/01/2024 Press Releases Machine Learning Guides Carbon Nanotechnology
 - 01/31/2024 Press Releases Machine Learning Accelerates the Chase for Safer, Better Batteries
 - 12/21/2023 Press Releases An Integrated Approach to Discovering Stable and Low Cost Electrocatalysts
 - 12/15/2023 Press Releases New Strategy Improves Perovskites’ Oxygen Reduction Performance in Hydrogen Fuel Cell
 - 11/27/2023 Research Highlights Electrochemical catalysis: Adapting a thermochemical process to the electrochemical realm
 - 09/21/2023 Press Releases Researchers Reveal the Origins of Zirconium Nitride’s Superior Performance
 - 08/24/2023 Press Releases Researchers Develop Framework to Guide Electrolyte Design for Advanced Batteries
 - 07/26/2023 Press Releases Researchers Identify the Bottleneck of Dual-Atom Catalysts for CO2 Reduction
 - 06/19/2023 Press Releases Theory’s Predictive Power: Creating Effective and Low-Cost Rare-earth Element based Catalysts
 - 06/12/2023 Research Highlights Single-atom catalysis: Scouting the paths of Hg⁰ oxidation
 - 02/02/2023 Press Releases The Power of Theory: Finding an Efficient Electrocatalyst for Hydrogen Peroxide Synthesis
 - 01/13/2023 Press Releases Theoretical Computations Identify a Solid-State Hydrogen Storage Material’s Key Bottleneck
 


