Computational studies of H2, O2, and CO adsorption on Pt and Pt-Ru catalyst clusters for hydrogen fuel cell applications

摘要

Previous computational studies of hydrogen fuel cell catalysis primarily focus on single adsorbate and therefore do not reflect the realistic situation. Here we investigated the effect of multiple hydrogen, oxygen, and carbon monoxide adsorption on bimetallic nanoclusters as allowed by computational resources. The criteria of which we studied were adsorption energies, electron densities, electrostatic charges, and HOMO-LUMO energy gaps with respect to each structure. We found that Pt-Ru clusters have better performance than pure Pt clusters early in the adsorption course, and pure Pt clusters are more consistent than Pt-Ru clusters in a sequence of adsorbate introduction.