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.