Issue 12, 2012

New tricks by very old dogs: predicting the catalytic hydrogenation of HMF derivatives using Slater-type orbitals

Abstract

We report new experimental results on the hydrogenation of 5-ethoxymethylfurfural, an important intermediate in the conversion of sugars to industrial chemicals, using eight different M/Al2O3 catalysts (M = Au, Cu, Ni, Ir, Pd, Pt, Rh, and Ru) under various conditions. These data are then compared with the results for 48 bimetallic supported catalysts. The results are explained using a simple and effective model, applying catalyst descriptors based on Slater type orbitals (STOs). Each metal is described using four parameters: the height of the orbital peak, the distance of the peak from the metal atom centre, the peak width at half height, and the peak skewness. Importantly, all these parameters are derived from one simple equation, so the calculation is fast and robust. We then apply these descriptors for modeling the hydrogenation data using multivariate methods. Despite the inherent complexity of the reaction network, these simple models describe the catalysts' performance well. The general application of such descriptor models to in silico design and performance prediction of solid catalysts is discussed.

Graphical abstract: New tricks by very old dogs: predicting the catalytic hydrogenation of HMF derivatives using Slater-type orbitals

Supplementary files

Article information

Article type
Paper
Submitted
02 Apr 2012
Accepted
28 Jun 2012
First published
09 Aug 2012

Catal. Sci. Technol., 2012,2, 2456-2464

New tricks by very old dogs: predicting the catalytic hydrogenation of HMF derivatives using Slater-type orbitals

E. Ras, M. J. Louwerse and G. Rothenberg, Catal. Sci. Technol., 2012, 2, 2456 DOI: 10.1039/C2CY20193C

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