Researchers List Laboratories & Researchers

Hao LiPrincipal Investigator, Ph.D.

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

• September 29, 2026 Press Releases Physics-grounded materials AI for reliable materials discovery
• September 4, 2026 Press Releases Empowering polymeric materials discovery with Artificial Intelligence
• August 25, 2026 Press Releases DigBat: An AI-ready digital platform for solid-state battery research
• August 25, 2026 Press Releases Physics-aware AI could accelerate hydrogen storage materials discovery
• August 7, 2026 Media & Award Prof. Hao Li featured in ACS Axial interview
• August 4, 2026 Press Releases Inexpensive blue pigment enables efficient one-step conversion of carbon dioxide to methane
• July 23, 2026 Press Releases AI-Powered Closed-Loop System Could Accelerate the Discovery of Energy Materials
• July 8, 2026 Press Releases Large Language Model Guides Discovery of Catalysts for Clean Energy Tech
• June 30, 2026 Press Releases AI-Powered Platform Lays the Foundation for a New Era of Catalyst Discovery
• June 25, 2026 Press Releases New Electrocatalyst Helps Clean Polluted Waters and Industrial Chemical Production
• June 17, 2026 Press Releases Data-Driven Approach Quickly Screens for Durable, Efficient Catalysts
• June 12, 2026 Press Releases Exciting New Strategy Enhances Oxygen Reduction in Zinc-Air Batteries
• June 11, 2026 Press Releases AI and Physics Draw a Blueprint for Better Hydrogen Storage Materials
• June 8, 2026 Press Releases Finding Hidden Catalytic Knowledge from Literature Data
• June 4, 2026 Press Releases DigMethpy: An AI-Driven Platform for Accelerating Methane Pyrolysis Catalyst Discovery
• May 25, 2026 Press Releases New Magnesium Alloy Design Improves Stability and Ion Transport in Solid-State Batteries
• May 22, 2026 Press Releases Rediscovering Science: New Knowledge Hidden in Old Data
• May 21, 2026 Press Releases Scientists Uncover Hidden Rules Behind High Performance Fuel Cell Catalysts
• May 1, 2026 Media & Award An AIMR sponsored feature published in the scientific journal “Science”
• April 22, 2026 Press Releases Bursting the Barrier: Catalysts Unlock Hydrogen from Magnesium Hydride
• April 15, 2026 Press Releases Lowering the Entry Base for Materials Science Through a Friendly, Reliable AI Database
• April 9, 2026 Press Releases Reliable Material Databases Bridge AI- and Experimental-Led Material Discovery
• April 7, 2026 Media & Award Prof. Motoko Kotani, Prof. Hao Li received FY2026 Commendation for Science and Technology by the MEXT
• March 26, 2026 Press Releases AI Agent Accelerates Catalyst Discovery For Sustainable Fuel Development
• March 13, 2026 Press Releases Comprehensive Digital Materials Ecosystem Streamlines Material Design
• March 12, 2026 Press Releases Y-Doped Catalyst Transforms Ammonia into Sustainable Hydrogen Energy
• March 5, 2026 Press Releases Accelerating Catalyst Materials Discovery with Large Artificial Intelligence Models
• February 26, 2026 Press Releases Atomic Precision Unlocks Smarter Oxygen Reduction Catalysts
• February 26, 2026 Press Releases Researchers Create Distortion-Resistant Energy Materials to Improve Lithium-Ion Batteries
• February 19, 2026 Press Releases Holistically Improving the Process of Producing Hydrogen from Water
• February 5, 2026 Press Releases Controlling Magnetism to Unlock Better Hydrogen Storage Alloys
• February 5, 2026 Press Releases Sustainable Electrosynthesis of Ethylamine at an Industrial Scale
• February 4, 2026 Press Releases “DIVE” into Hydrogen Storage Materials Discovery with AI Agents
• January 29, 2026 Press Releases How Topological Surfaces Boost Clean Energy Catalysts
• December 24, 2025 Press Releases An AI-Based Blueprint for Designing Catalysts Across Materials
• December 24, 2025 Press Releases Breakthrough in Carbon-Based Battery Materials Improves Safety, Durability, and Power
• December 22, 2025 Research Highlights Solid-state ionics: Review article reveals structural blueprint for superionic conductors
• December 16, 2025 News Prof. Hao Li appointed Founding Editor-in-Chief of new journal “AI Agent”
• December 12, 2025 Press Releases Rare-Earth Europium Substitution Allows for More Control Over CO2-to-Fuel Conversion
• November 25, 2025 Press Releases Recycling a Pollutant to make Ammonia Production Greener
• November 19, 2025 Press Releases Using Theory and Data to Create New Single Atom Catalysts for Cleaner Chlorine Production
• November 17, 2025 Press Releases Interpretable Machine Intelligence for Materials Design of Metal Hydrides
• November 7, 2025 Press Releases Unlocking Oxygen’s Hidden Role in Turning Propylene into Useful Chemicals
• November 6, 2025 Press Releases Researchers Find That Temperature Matters for RhRu3Ox During Acidic Water Oxidation
• October 29, 2025 Press Releases Two Chemical Reaction are Better than One
• October 22, 2025 Press Releases Decoding How pH Controls the Chemistry of Clean Energy
• October 15, 2025 Press Releases Pyridinic-N Incorporated Phthalocyanine for Efficient and Durable CO2 Electroreduction
• October 3, 2025 Press Releases Artificial Intelligence Technology in Environmental Research and Health
• September 26, 2025 Press Releases An Energy-Efficient Method to Convert Water Pollutants into Useful Ammonia
• September 9, 2025 Press Releases Creating a Top-Tier, High-Density W Single Atom Catalyst
• September 3, 2025 Press Releases Using AI to Improve Nickel Catalysts for Converting Carbon Dioxide into Methane
• September 1, 2025 Press Releases Layered Cobalt Catalyst Reimagines Pigment as a Pathway for Carbon Dioxide Recycling
• August 22, 2025 Press Releases Dynamic Evolution of Fe–N–C Catalysts for Oxygen Reduction in Acid
• August 20, 2025 Press Releases Fullerene’s Role as an Efficient, Metal-free Catalyst for Clean Energy
• August 5, 2025 Press Releases Advancing Electrochemical Nitrate Reduction
• August 5, 2025 Press Releases Producing Sustainable Aviation Fuel Precursors with the Furfural Reduction Reaction
• July 31, 2025 Press Releases AI-powered Materials Map Speeds Up Materials Discovery
• July 22, 2025 Press Releases New Study Clarifies Catalyst Design for Cleaner Ammonia Production
• July 14, 2025 Press Releases New Insights into Pd and Pt Catalyst Surface Reconstruction and Reaction Selectivity
• July 4, 2025 Press Releases Machine Learning Potential-Driven Insights into pH-Dependent CO2 Reduction
• July 2, 2025 Press Releases Data-Driven Strategies to Advance Methane Pyrolysis Catalysts
• June 5, 2025 Press Releases A Fresh New Way to Produce Freshwater: Sonicated Carbon Nanotube Catalysts
• June 2, 2025 Press Releases New Hydrogenation Reaction Mechanism for Superhydride Revealed by Machine Learning
• May 30, 2025 Press Releases Single-Atom Catalysts Change Spin State When Boosted by a Magnetic Field
• May 29, 2025 Press Releases Digital Discovery Unlocks Durable Catalyst for Acidic Water Splitting
• May 21, 2025 Press Releases Data-Driven Approach Identifies Promising CO2 Conversion Catalysts
• May 15, 2025 Press Releases New Dual-Atom Catalyst Boosts Performance of Zinc-Air Batteries for Real-World Applications
• May 8, 2025 Press Releases Advancing Electrocatalyst Discovery Through the Lens of Data Science
• April 30, 2025 Press Releases How Can We Optimize Solid-State Batteries? Try Asking AI
• April 28, 2025 Research Highlights Carbon nanomaterials: Machine learning unveils carbon growth mechanism
• April 25, 2025 Press Releases Affordable Hydrogen Fuel Production Using Surface Reconstruction Strategy
• April 23, 2025 Press Releases New Porous Crystal Catalyst Offers Durable, Efficient Solution for Clean Hydrogen Production
• April 17, 2025 Press Releases A New Take on the Abilities of Hydrogen Binding Energy for Use in Single Atom Catalysts
• April 8, 2025 Press Releases Turning Pollution into Fuel with Record-Breaking CO2-to-CO Conversion Rates
• March 11, 2025 Press Releases Gd-Induced Oxygen Vacancy Activates Lattice Oxygen Oxidation for Water Electrolysis
• March 10, 2025 Press Releases Rational Design of Precatalysts for Efficient Hydrogen Production
• February 26, 2025 Press Releases Researchers Uncover Key Insights into CO2 Reduction Using SnO-Based Electrocatalysts
• February 19, 2025 Press Releases A Breakthrough in Hydrogen Catalysis: Electronic Fine-Tuning Unlocks Superior Performance
• February 18, 2025 Press Releases Why Weak-Binding M–N–C Catalysts Defy Expectations in Oxygen Reduction Reactions
• February 17, 2025 Press Releases Using a Data-Driven Approach to Synthesize Single-Atom Catalysts That Can Purify Water
• February 14, 2025 Press Releases Breakthrough Catalyst Boosts Green Hydrogen Production with Enhanced OER Efficiency and Stability
• January 15, 2025 Press Releases Researchers Unlock New Insights into Tin-Based Catalysts for Electrochemical CO2 Reduction
• November 20, 2024 Press Releases Analyzing the Structure-Performance Relationships of Electrocatalysts
• November 15, 2024 Press Releases Novel Magnetic Field Integration Enhances Green Hydrogen Peroxide Production
• November 13, 2024 Press Releases New Platinum-Nickel Core-Shell Catalyst Shows Stability for Oxygen Reduction Reactions
• September 13, 2024 Press Releases Erbium Doping Enhances the Oxygen Evolution Performance of Cobalt Oxide in Acidic Medium
• September 11, 2024 Press Releases Chromium Doping Enhances Catalyst Performance for Faster Oxygen Evolution
• September 11, 2024 Press Releases The Mechanisms Behind Cobalt X-ide Electrocatalysts
• September 2, 2024 Press Releases Innovative Copper-Based Catalyst Paves the Way for Sustainable Ammonia Production
• August 28, 2024 Press Releases Rare Earth Single Atoms Enhance Manganese Oxide’s Electrochemical Oxygen Evolution
• August 27, 2024 Press Releases Insights into Spinel Cobalt Oxides May Lead to Efficient Ammonia Synthesis
• May 22, 2024 Press Releases Machine Learning Accelerates Discovery of High-Performance Metal Oxide Catalysts
• May 16, 2024 Press Releases New Data-Driven Model Rapidly Predicts Dehydrogenation Barriers in Solid-State Materials
• May 15, 2024 Press Releases Researchers Unlock Vital Insights into Metal–Nitrogen–Carbon Catalysts’ Reaction Mechanism
• March 28, 2024 Press Releases Benchmarking Theory with Experiments for Oxygen Reduction Catalysts
• March 25, 2024 Press Releases Rectifying AI’s Usage in the Quest for Thermoelectric Materials
• March 22, 2024 Press Releases Electrocatalytic Ammonia Synthesis: Towards an Environmentally Means of Producing Ammonia
• March 7, 2024 Press Releases Deciphering Catalysts: Unveiling Structure-Activity Correlations
• February 22, 2024 Seminars & Symposium [3/5] Online Workshop “2024 DTU-AIMR Catalyst Workshop: Catalyst Design for a Greener Tomorrow”
• February 21, 2024 Press Releases Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts
• February 1, 2024 Press Releases Machine Learning Guides Carbon Nanotechnology
• January 31, 2024 Press Releases Machine Learning Accelerates the Chase for Safer, Better Batteries
• December 21, 2023 Press Releases An Integrated Approach to Discovering Stable and Low Cost Electrocatalysts
• December 15, 2023 Press Releases New Strategy Improves Perovskites’ Oxygen Reduction Performance in Hydrogen Fuel Cell
• November 27, 2023 Research Highlights Electrochemical catalysis: Adapting a thermochemical process to the electrochemical realm
• September 21, 2023 Press Releases Researchers Reveal the Origins of Zirconium Nitride’s Superior Performance
• August 24, 2023 Press Releases Researchers Develop Framework to Guide Electrolyte Design for Advanced Batteries
• July 26, 2023 Press Releases Researchers Identify the Bottleneck of Dual-Atom Catalysts for CO2 Reduction
• June 19, 2023 Press Releases Theory’s Predictive Power: Creating Effective and Low-Cost Rare-earth Element based Catalysts
• June 12, 2023 Research Highlights Single-atom catalysis: Scouting the paths of Hg⁰ oxidation
• February 2, 2023 Press Releases The Power of Theory: Finding an Efficient Electrocatalyst for Hydrogen Peroxide Synthesis
• January 13, 2023 Press Releases Theoretical Computations Identify a Solid-State Hydrogen Storage Material’s Key Bottleneck