We are mainly interested in the research areas of dynamics and catalysis on the 2D material surface.

In the area of dynamics,

• We are studying the kinetics of radical reactions important for combustion, atmospheric chemistry, or/and interstellar chemistry, with a special emphasis on the anharmonic effect, pressure-dependence, and quantum effect at low temperatures;
• With our collaborators (Prof. Donald G. Truhlar and Dr. Jingjing Zheng), we are developing new tools, including the Master equation solver for simulating nonequilibrium kinetics of pressure-dependent reactions and methods correcting multi-structural and torsional anharmonicity;
• We are carrying out quasiclassical trajectory simulations to characterize intermolecular collisional relaxations and intramolecular vibrational energy relaxations (IVR);
• We are studying the polysulfide conversion reaction mechanism in electrolyte environment of lithium-sulfur battery.

Rate constants in low-pressure-limit (LPL) and high-pressure-limit (HPL)

 Work flow of TUMME

In surface catalysis, we aim to understand the key physical and chemical processes in heterogeneous catalytic reactions and to design novel catalysts for various energy-related reactions. Particular interests include:

• 2D materials-based catalyst design for electrocatalytic ammonia synthesis;
• 2D materials-based catalyst design to boost polysulfide conversion in lithium-sulfur battery;
• Kinetics of surface catalytic reactions.

Schematic Depiction of Distal, Alternating, and Enzymatic Mechanisms

 Optimized adsorption structures of Li2S on M3d@N/G