Correlation between diffusion barriers and alloying energy in binary alloys

TY - JOUR

T1 - Correlation between diffusion barriers and alloying energy in binary alloys

AU - Vej-Hansen, Ulrik Grønbjerg

AU - Rossmeisl, Jan

AU - Stephens, Ifan E. L.

AU - Schiøtz, Jakob

PY - 2016

Y1 - 2016

N2 - In this paper, we explore the notion that a negative alloying energy may act as a descriptor for long term stability of Pt-alloys as cathode catalysts in low temperature fuel cells. Using density functional theory calculations, we show that there is a correlation between the alloying energy of an alloy, and the diffusion barriers of the minority component. Alloys with a negative alloying energy may show improved long term stability, despite the fact that there is typically a greater thermodynamic driving force towards dissolution of the solute metal over alloying. In addition to Pt, we find that this trend also appears to hold for alloys based on Al and Pd.

AB - In this paper, we explore the notion that a negative alloying energy may act as a descriptor for long term stability of Pt-alloys as cathode catalysts in low temperature fuel cells. Using density functional theory calculations, we show that there is a correlation between the alloying energy of an alloy, and the diffusion barriers of the minority component. Alloys with a negative alloying energy may show improved long term stability, despite the fact that there is typically a greater thermodynamic driving force towards dissolution of the solute metal over alloying. In addition to Pt, we find that this trend also appears to hold for alloys based on Al and Pd.

U2 - 10.1039/c5cp04694g

DO - 10.1039/c5cp04694g

M3 - Journal article

C2 - 26750475

AN - SCOPUS:84955238651

SN - 1463-9076

VL - 18

SP - 3302

EP - 3307

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 4

ER -