Research Interests

The primary research interests of the LI Group include i) development of theory for materials design, ii) new computational methodology development based upon artificial intelligence (AI), and iii) design of effective catalysts for energy and environmental reactions with special emphasis on sustainable production. These three areas are independent of each other but meanwhile highly inter-connected, as summarized in Scheme 1.

Research Interest 1:
Development of digital materials (AI platforms + databases) and materials theory for the design of catalysts, solid-state electrolytes, and hydrogen storage materials
​​Research Interest 2:
New computational methodology development based upon artificial intelligence (AI)
Research Interest 3:
Design of effective catalysts for energy and environmental reactions with special emphasis on sustainable production

Scheme 1. Summary of the Li Group's primary research interests and an illustration of how they inter-connect with each other to fulfil an ultimate goal for the design of high-performance catalysts.

​Schemes 2-3:
​We're developing “A Catalysis Universe”: to understand catalysis by simple binding energies with materials theory. The The CatMath provides users with a friendly platform to generate surface Pourbaix diagrams and catalytic volcano models (Link);

Scheme 2. Our CatMath platform for thermal + electrocatalysis design and understanding

Scheme 3. The online user-interface of CatMath.

​Scheme 4:
​We developed a dynamic database of solid-state electrolyte (DDSE) for picturing all-solid-state batteries (Link);

Scheme 4. The user-interface of the DDSE database.