Co-Adsorption of H2O OH and Cl on Aluminum and Intermetallic Surfaces and Its Effects on the Work Function Studied by DFT Calculations

摘要

The energetics of adsorption of H O layers and H O layers partially replaced with OH or Cl on an Al(111) surface and on selected surfaces of intermetallic phases, Mg Si and Al Cu, was studied by first-principle calculations using the density function theory (DFT). The results show that H O molecules tended to bind to all investigated surfaces with an adsorption energy in a relatively narrow range, between –0.8 eV and –0.5 eV, at increased water coverage. This can be explained by the dominant role of networks of hydrogen bonds at higher H O coverage. On the basis of the work function, the calculated Volta potential data suggest that both intermetallic phases became less noble than Al(111); also, the Volta potential difference was larger than 1 V when the coverage of the Cl-containing ad-layer reached one monolayer. The energetics of H O dissociation and substitution by Cl as well as the corresponding work function of each surface were also calculated. The increase in the work function of the Al(111) surface was attributed to the oxidation effect during H O adsorption, whereas the decrease of the work function for the Mg Si(111)–Si surface upon H O adsorption was explained by atomic and electronic rearrangements in the presence of H O and Cl.