A simulated-TPD study of H2 desorption on metal surfaces

The desorption process of small molecules on the surface/interface is of great importance in understanding novel interaction mechanisms between the adsorbate and the active sites of metal catalysts. Temperature programmed desorption(TPD) is a common technology for measuring molecule desorption characters at different heating rates. We herein present a simulated-TPD study of H2 desorption on different metal nanoparticles which are constructed with the (100), (110) and (111) crystal planes based on density functional theory (DFT) calculations. Via a recombinative desorption model, the simulated-TPD curves of H2 molecules desorption on different (100), (110) and (111) surfaces of Ni, Pd, Pt and Cu are consistent with the measured experiments. We present the further simulated-TPD results of H2 molecules desorption on Ni, Pd and Pt nanoparticles by using the weighting approach in a desorption temperature region. These important results will contribute to an in-depth understanding of the interactions between surface hydrogen species and metal catalysts in heterogeneous catalysis.

Automated summary

In this study, the desorption process of H2 molecules on different metal nanoparticles was simulated using density functional theory calculations. The simulated-TPD curves of H2 desorption on different surfaces of Ni, Pd, Pt, and Cu were consistent with experimental measurements. These simulated results contribute to a comprehensive understanding of the interactions between surface hydrogen species and metal catalysts in heterogeneous catalysis.