Welcome to Liu group


Liu Group in Fudan

The main research focus of the group is on the dynamic aspects of reactions, especially those on surfaces and at interfaces. The group was established since 2005 and has been working on many fundamental problems on heterogeneous catalysis, for example, Au-based catalysis, Fischer-Tropsh Synthesis, Fuel Cell reactions, using theoretical methods based on first principles calculations. From 2012, the group starts to establish an experimental lab, focusing on the nano-structure synthesis and catalysis on solid surfaces.

The group has developed a series of theoretical methods for investigating complex catalytic systems, such as constrained-Broyden-Minimization/Dimer method for transition state location, modified-Poisson-Boltzmann method for describing solid-liquid interface. More recently, a new reaction-based global optimization algorithm was developed to predict the structure of nanomaterials. These development in methodology has led to a powerful computational platform to understand complex catalytic phenomena, including those in electrocatalysis and photocatalysis.

The next major move of the group would be to combine theory and experiment to predict and synthesize new catalytic materials for new reactions. As the group will be expanding to cover both theoretical simulation and experimental synthesis, young researchers, including Ph.D candidates, Post-doc and research assistants, are highly welcome to join the group.