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Using a pair bond type model for the interatomic interactions, we determine surface segregation on clean, H, O and CO covered surfaces of various alloys. Furthermore, we study surface segregation caused by bulk hydrogen absorption. Numerical results are presented for Pdx Zr1-x Hy We find, that strong surface segregation may result from chemisorption of O and CO and from absorption of H in the bulk of an alloy. {\textcopyright} 1982.

World University root node

Surface Science

Calculation of chemisorption and absorption induced surface segregation

A theoretical study of the atomic and electronic structure of the Pd on Nb(110) interface is presented. In the commensurate (C) phase the interaction of Pd with Nb is strong and the Pd d band shows two resonant d states. The density of states at the Fermi energy is small but increases in the incommensurate (IC) structure. The C-IC transformation is predicted to occur when some Pd atoms occupy sites in the second layer. {\textcopyright} 1982 The American Physical Society.

Physical Review B

Calculation of electronic structure of Pd on Nb(110) interface

Surface effect theory in binary alloys: surfaces with cut-off

The Chemical Engineering Journal

An effectiveness factor for surface diffusion with product inhibition

A theoretical model of segregation at a (120) stepped surface with (110) monoatomic steps and terraces on the (110) plane of a body centered cubic alloy is presented. The model is based on pairwise interactions between nearest neighbours only and includes long and short range order effects. Results are presented for the concentration at different sites on the stepped surface as well as for the short range order parameters as functions of temperature. {\textcopyright} 1981.

Solid State Communications

Segregation at stepped surfaces

Chemical Engineering Science

Isothermal multiplicity on catalytic surfaces: Application to CO oxidation

A theory of surface effects at stepped surfaces in binary ordering alloys is presented. The model is based on pairwise interactions between nearest neighbors and includes long- and short-range-order effects. An example of the [120] stepped surface with [110] monoatomic steps and terraces on the [110] plane of a body-centered-cubic alloy is presented. Results for the concentration at all the different sites on the stepped surface as well as for the short-range order parameters as functions of temperature are presented. {\textcopyright} 1981 The American Physical Society.

Fulltext

Theory of surface effects in binary alloys. III. Stepped surfaces

Isothermal multiplicity on catalytic surfaces

A quasichemical formulation for chemical composition at the surfaces of nonregular solid solutions is presented and applied to Ag-Au and Cu-Ni alloys. The results are compared with the existing experimental values. It is observed that the use of the surface-energy data instead of the heat of vaporization gives good agreement with the experiments. Surface relaxation effects have been taken into account. The free energy of segregation is calculated for several layers. The surface short-range order parameters are found to be quite different from the bulk values. {\textcopyright} 1981 The American Physical Society.