Environmental Molecular Sciences Laboratory

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Atomic and Molecular Adsorption on Au(111).


Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species.
Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH3 energies of the adsorbed species were used to calculate the thermochemical potential energy surfaces for decomposition of CO, NO, N2, NH3 and CH4, oxidation of CO, and hydrogenation of CO, CO2 and NO, giving insight into the thermochemistry of these reactions on gold nanoparticles. These potential energy surfaces demonstrated that: the decomposition of species is not energetically favorable on Au(111); the desorption of NH3, NO and CO are more favorable than their decomposition; the oxidation of CO and hydrogenation of CO and NO on
Au(111) to form HCO and HNO, respectively, are also thermodynamically favorable.

Santiago-Rodriguez Y, JA Herron, MC Curet-Arana, and M Mavrikakis.2014."Atomic and Molecular Adsorption on Au(111)."Surface Science 627:57-69. doi:10.1016/j.susc.2014.04.012
Y Santiago-Rodriguez
JA Herron
MC Curet-Arana
M Mavrikakis