We present a systematic study on the reactivity of a Pt6 cluster toward H2 dissociative chemisorption in the presence of CO molecules using density functional theory (DFT). The sequential adsorption and threshold desorption energies of H at varying CO coverage were identified. It was found that the main influence of CO molecules is to block the available active surface sites for H2 dissociative chemisorption. In addition, our population and density of states analysis indicate that the poisoning effect is partially due to the loss of Pt(5d) electrons upon CO adsorption. The hydrogenation of CO is found to be endothermic.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films