ADEM Publications, Presentations and other output

ADEM--18-107

Title:

Modelling of surface segregation for palladium alloys in vacuum and gas environments

Author(s)

Zhao, Meng; Sloof, Willem; Bottger, Amarante;

Identification

ISBN

0360-3199

DOI

https://doi.org/10.1016/j.ijhydene.2017.12.039

Publication date

2018-01-25

Number of pages

12

Full text

PDF

Abstract

Surface segregation of a series of forty Palladium-based binary alloys has been investigated using a thermodynamic model based on an atom exchange approach. Their surface segregation behaviour, both in vacuum and in gas environments, were comprehensively estimated. The calculated results are in good agreement with the available experimental and computational data reported in literatures. Effects of mixing enthalpy, temperature, crystal orientation on the surface, elastic strain energy, adsorption and absorption of gases like H2, O2, CO have been discussed in detail. These results can be considered as basic guidelines to design novel Pd alloys for hydrogen separation membranes, sensors or catalysts. The model itself also offers a convenient and accurate routine to predict the surface segregation of other than Pd-based binary alloys in different gas atmospheres.