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

ABSTRACT: The energetics of adsorption of H2O layers and H2O layers partially replaced with OH or Cl on an Al(111) surface and on selected surfaces of intermetallic phases, Mg2Si and Al2Cu, was studied by first-principle calculations using the density function theory (DFT). The results show that H2O 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 H2O 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-lay

SUBMITTER: Liu M 

PROVIDER: S-EPMC6930550 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature