Correlating Fischer-Tropsch activity to Ru nanoparticle surface structure as probed by high-energy X-ray diffraction.

Xian-Yang Quek,Rutger A Van Santen,Ivo A W Filot,Robert Pestman,Emiel J M Hensen,Valeri Petkov

doi:10.1039/c4cc01687d

Abstract

Synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and Reverse Monte Carlo simulations is used to determine the atomic-scale structure of Ru nanoparticle catalysts for the Fischer-Tropsch reaction. The rate of CO hydrogenation strongly correlates with the abundance of surface atoms with coordination numbers of 10 and 11. DFT calculations confirm that CO dissociation proceeds with a low barrier on these Ru surface atom ensembles.

Highlights

Synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and Reverse Monte Carlo simulations is used to determine the atomic-scale structure of Ru nanoparticle catalysts for the Fischer–Tropsch reaction
The rate of CO hydrogenation strongly correlates with the abundance of surface atoms with coordination numbers of 10 and 11
density functional theory (DFT) calculations confirm that CO dissociation proceeds with a low barrier on these Ru surface atom ensembles

Summary

Introduction

Synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and Reverse Monte Carlo simulations is used to determine the atomic-scale structure of Ru nanoparticle catalysts for the Fischer–Tropsch reaction. This renders XRD-PDF sensitive to both core and surface structure of small NPs. This information can be correlated to experimental catalytic activity data.

Results

Conclusion