(373c) Design of Efficient Metal Nanocatalysts for Cross Coupling Reactions Using Finite Difference Time-Domain Simulations

Andishaeh Dadgar, Farshid Mohammadparast, Marimuthu Andiappan, School of Chemical Engineering, Oklahoma State University, Stillwater, OK, USA.

Cross coupling reactions (e.g., Suzuki and Heck couplings) have been traditionally carried out using homogeneous palladium (Pd) based catalysts, and in recent years, the use of heterogeneous metal nanocatalysts has been of great interest. However, the metal nanocatalysts (e.g., Pd, Au) require more drastic reaction conditions (e.g., high temperatures) because of their low catalytic activity. The operation of cross couplings under these drastic reaction conditions compromises long-term stability of the nanocatalysts due to leaching of metal atoms. Therefore, there remains a critical need to develop a heterogeneous metal nanocatalyst with high activity and long-term stability for cross couplings.

In this contribution, we show that finite-difference time-domain (FDTD) simulations can be used as platform to design efficient heterogeneous metal nanocatalysts. Our FDTD simulations predict that the UV-Vis surface plasmon extinction spectra of the metal nanoparticles are very sensitive to the local environment, and therefore, changes in even a small fraction of the surface atoms (e.g., leaching of the surface atoms) can be identified from the changes in the extinction spectra. We will show that a combination of FDTD simulations and a simple UV-Vis surface plasmon spectroscopic technique can be used to develop efficient heterogeneous metal nanocatalysts for a variety of cross coupling reactions.