Dr. Lulu Li

Academic Background

Dr. Lulu Li received her B.S. in Applied Chemistry from Dalian University of Technology in China in 2017. She completed her M.S. and Ph.D. in Chemical Engineering at Tianjin University in 2023 under the supervision of Prof. Jinlong Gong and Prof. Zhi-Jian Zhao, where she combined first-principles calculations with electrochemical experiments to understand how oxide catalysts restructure under applied potential. She then joined the group of Prof. Núria López at the Institute of Chemical Research of Catalonia (ICIQ) in Spain, and in 2024 she was awarded a Marie Skłodowska-Curie Postdoctoral Fellowship (ADAMox). Since August 2026, she has served as Scientific Group Coordinator, mentoring junior researchers. In 2026, she was also selected as an Invited Young Scientist for the 75th Lindau Nobel Laureate Meeting.

Research Interests

Dr. Li's primary research interests lie in simulating catalysts under working conditions. She develops machine-learning workflows, from reliable interatomic potentials to models of electronic states, integrated with first-principles simulations and molecular dynamics. Her simulations capture both catalyst restructuring, such as the amorphisation of metal oxides, and electronic behaviour, including electron localisation and magnetic diversity. Equally central to her work is close collaboration with experimental groups, bringing atomistic insight to the interpretation of in situ and operando measurements and the design of new materials.