Expertise

Liu's research focuses on various areas of computational catalysis with the goal to advance fundamental knowledge for catalyst development and catalytic process innovation. Using first-principles-based methods (i.e. density functional theory) as the computational engine, he focuses on building a cascade of molecular-level modeling system, encompassing mechanistic investigation, catalytic trends based catalyst screening and first-principles-based kinetic modelings. These research efforts will significantly accelerate the trial-and-error catalyst development approach for catalytic process innovation.

Research area: First-principles methods, and molecular simulations for catalysis and novel material synthesis processes.

Our current research focuses on three main areas:

  • Density Functional Theory and microkinetic modeling of bifunctional catalyst systems
  • Molecular simulations of crystal nucleation and phase transition under extreme conditions
  • Using machine learning to develop neural network potentials for catalysis and materials simulations
Communities
Chemical Engineering
Degrees
PhD, Colorado School of Mines, Chemical Engineering, 2008
BS, Dalian University of Technology, China, Chemical Engineering, 2003