Directory
Yuemei SUN
The influence of H-adatoms on H2 dissociation on Pd(111) at finite coverages
Yuemei SUN
The influence of H-adatoms on the dissociative adsorption of hydrogen molecules on a Pd(111) surface at finite coverage is studied by total energy calculations using the density-functional theory within the framework of the generalized gradient approximation. The steric effect of covered H atoms on H2 dissociation is investigated in details. We find that the occupation of some adsorption sites by a H-adatom can even promote H2 dissociation. A detailed analysis of the electronic structure at various coverages with different adsorbate configurations is carried out to understand the microscopic mechanism of bond breaking and bond formation. This analysis allows for understanding the energetic ordering of different dissociation pathways with different adatom configurations on the substrate.