Supported by Natural Science Foundation of China(面上项目)

Principal Investigator: Prof. Yan Yang

Key Words: confinement; interface; electronic structure; surface chemistry

Abstract: Confinement effect, as a general phenomenon in heterogeneous catalysis, holds  the potential to be utilized as a basic principle to guide the design of novel catalysts, once a molecule-level understanding of confinement could be achieved. Based on our early development of efficient catalyst prototypes with confined iron atoms as the active center (e.g. Pt-FeO, FeN4-graphene, Fe nanoparticles encapsulated in carbon nanotubes and isolated iron atoms on silicon oxide surfaces), this application intends to use surface science approaches to construct the active structures at the atomic-scale and and to assess the elementary reaction steps at the molecule-level. Particularly, the activation process of O2 and CH4 will be investigated in details on these iron-based active structures taking advantage of the precision of surface science approaches. Meanwhile, this application intends to employ computational methods for the high-throughput screening of catalytic materials, establishing BEP relations and building the corresponding volcano curves,based on the structural conformation provided from surface science research. A synergetic interplay between surface science studies and theoretical calculations would achieve a quantitative understanding on the confinement effect at the level of electronic interactions, and also to enable the design of highly efficient and novel active structures.

Project No.: 21473191

Publications: