Theoretical Surface Chemistry

I received my Ph.D. degrees from Eindhoven University of Technology and Dalian Institute of Chemical Physics supported by the Programme for Strategic Scientific Alliances between China and the Netherlands. Afterward, I continued as a postdoc at Eindhoven University of Technology, where I worked on the theory of catalytic conversions of clean and renewable raw materials for sustainable energy and chemical production. In 2016 I was awarded the Veni grant from Netherlands Organization for Scientific Research and joined Delft University of Technology to pursue her independent research in multiscale and operando modeling of the heterogenous catalytic reactions on the gas-solid interfaces.

Since February 2020, I have been working in the Organic Chemistry (ORC) and Biobased Chemistry and Technology (BCT) groups of Wageningen University & Research as an assistant professor. My current research focuses on computational surface and interface engineering. By using state-of-art and advanced quantum mechanical methodologies, the key objectives are to provide detailed information about the geometries, electronic structure and properties, and the dynamic interaction and reaction mechanism of gas-solid and liquid-solid interfaces at the atomistic level. The target is to build up the bottom-up structure-property-performance relationships, and therefore, to establish rational design principles for advanced material and process development based on the high-throughput hybrid computational framework.

Currently I am focusing on three major projects:

1. Theoretical modeling of surface assemble monolayer

In this project DFT combined with MD simulations investigate the structure of the self-assembled monolayer (SAM) of trivalent sulfur compound on a clean Au surface. The target is to identify the origin of the thiol/Au self-assembled monolayer geometry. The specific adsorption configurations resulted from the lateral interactions between the adsorbates and the reconstruction induced by surface-adsorbate interaction will be explored.

2. Molecular dynamics simulations of the interaction of protein-antibiotics complex

By theoretical modeling, the specific orientation and interaction patterns between the proteins and the antibiotic-like nanomaterials will be described at molecular level. The driven force for the strong interactions will be unraveled. These fundamental understandings will contribute to the development of new generation of nano-antibiotics.   

3. Structure-reactivity relationships of heterogeneous biomass catalysis by multiscale modeling

We apply integrated hierarchical simulation methodologies and get insights into the biomass conversion reactions and the evolution of heterogenous catalysts under working condition. The objective is to develop optimized or new catalytic materials with improved performance. All theoretical projects have close collaboration with experiments in the same group.


Please contact me if you are interested in any of them for a thesis!