Multiscale Simulation
Model catalytic systems across quantum and molecular scales to understand their structural and dynamic behavior.
Catalyst Design
Understanding and designing active, selective and stable catalytic systems.
RESEARCH TOPIC 03
Link Atomic Structure to Catalytic Function
We investigate how atomic structure, composition, and reaction environments govern catalytic performance. Multiscale simulations reveal reaction mechanisms and establish design principles for efficient catalysts.
CatalysisDFTReaction MechanismsComputational Screening
Reaction Mechanism Analysis
Identify reaction intermediates, pathways, and interfacial processes governing catalytic performance.
Computational Catalyst Screening
Screen candidate materials and derive design principles for catalysts with enhanced activity, selectivity, and stability.
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