The Computational Nanocatalysis Group focuses on advancing the theoretical understanding of the chemistry of nanostructured materials and applies this knowledge to design advanced heterogeneous catalysts with tailored nanostructuring.

We use density functional calculations to characterize the electronic and geometric structure of catalysts and to provide insight into reaction mechanisms at the level of detail that cannot be achieved experimentally. In our work, we develop new computational tools and approaches that allow us to design and analyze the unique properties of catalysts with the increasingly sophisticated nanostructure.

In our studies, we take advantage of physical and chemical interactions in nanomaterials to design better catalysts for green energy technologies. Our research helps Singapore’s goal to reduce its CO2 emissions by 50% by 2050 and facilitates the world’s transition to a CO2-neutral economy.

Our research is synergetic to the activities of many experimental groups at NUS Green Energy Flagship Program and A*STAR institutes with whom we extensively collaborate on the development of new catalysts.