Trends in low-temperature water–gas shift reactivity on transition metals

Low-temperature water–gas shift reactivity trends on transition metals were investigated with the use of a microkinetic model based on a redox mechanism. It is established that the adsorption energies for carbon monoxide and oxygen can describe to a large extent changes in the remaining activation and adsorption energies through linear correlations. In comparisons with experimental data it is found that the model predicts well the order of catalytic activities for transition metals, although it fails to quantitatively describe the experimental data. This discrepancy could be due to the assumption that the redox mechanism dominates and to the neglect of adsorbate interactions, which play an important role at high coverages. The model predicts that the activity of copper can be improved by increasing the strengths with which carbon monoxide and oxygen are bonded to the surface, thus suggesting possible directions for improving the catalyst for low-temperature WGSR.