Theoretical Investigation of the Structural Properties of Copper Clusters at Zinc Oxide

• Applicant: Professor Dr. Jörg Behler
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2015 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 289217282

Oxide-supported metal clusters play an important role in heterogeneous catalysis. A prominent example is methanol synthesis, which is catalyzed by dispersed copper and zinc oxide particles. In spite of intensive research and a wealth of experimental data, the atomistic structure of the catalyst is still unknown, and theoretical studies are urgently needed to unravel the detailed structure of the catalyst. Unfortunately, computer simulations of realistic structural models of the catalyst are severely hampered by the complexity of the system if methods like density-functional theory are used. In this project very efficient interatomic potentials based on artificial neural networks with an accuracy close to first principles calculations will be developed and employed to characterize the structural properties of the catalyst in detail. The obtained information will be combined with experimental data to provide new insights into the nature of the active sites. This is a mandatory condition for future studies of the detailed reaction mechanism of the catalytic process, which to date could be investigated using drastically simplified model systems only.

• DFG Programme: Research Grants