Correlation between diffusion barriers and alloying energy in binary alloys
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Standard
Correlation between diffusion barriers and alloying energy in binary alloys. / Vej-Hansen, Ulrik Grønbjerg; Rossmeisl, Jan; Stephens, Ifan E. L.; Schiøtz, Jakob.
I: Physical Chemistry Chemical Physics, Bind 18, Nr. 4, 2016, s. 3302-3307.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Harvard
APA
Vancouver
Author
Bibtex
}
RIS
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
VL - 18
SP - 3302
EP - 3307
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 4
ER -
ID: 155925077