TY - JOUR
T1 - Modelling of surface segregation for palladium alloys in vacuum and gas environments
AU - Zhao, Meng
AU - Sloof, Willem G.
AU - Bottger, Amarante
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
KW - Hydrogen separation
KW - Palladium alloy
KW - Surface segregation
KW - Thermodynamic modelling
UR - http://www.scopus.com/inward/record.url?scp=85039797053&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2017.12.039
DO - 10.1016/j.ijhydene.2017.12.039
M3 - Article
AN - SCOPUS:85039797053
SN - 0360-3199
VL - 43
SP - 2212
EP - 2223
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 4
ER -
