Theoretical study of surface segregation and ordering in Ni-based bimetallic surface alloys

2021 ◽  
Vol 154 (7) ◽  
pp. 074702
Author(s):  
Dong Luan ◽  
Hong Jiang
Keyword(s):  
Surface Segregation ◽  
Theoretical Study ◽  
Surface Alloys ◽  
Bimetallic Surface

scholarly journals Bidimensional phases in Co–Pt surface alloys: A theoretical study of ordering and surface segregation

2019 ◽  
Vol 679 ◽  
pp. 128-138 ◽  
Author(s):  
Alexis Front ◽  
Bernard Legrand ◽  
Guy Tréglia ◽  
Christine Mottet
Keyword(s):  
Surface Segregation ◽  
Theoretical Study ◽  
Surface Alloys

An experimental and theoretical study of surface segregation in a Fe-6at.%Si bicrystal

1997 ◽  
Vol 125 (1-4) ◽  
pp. 287-291
Author(s):  
Thomas Weis ◽  
Markus M. Eisl ◽  
Bernhard M. Reichl ◽  
Kurt W. Brandl ◽  
Herbert St�ri
Keyword(s):  
Surface Segregation ◽  
Theoretical Study

Interplay between Subsurface Ordering, Surface Segregation, and Adsorption on Pt–Ti(111) Near-Surface Alloys

Langmuir ◽  
2012 ◽  
Vol 28 (10) ◽  
pp. 4683-4693 ◽  
Author(s):  
Wei Chen ◽  
P. Dalach ◽  
William F. Schneider ◽  
C. Wolverton
Keyword(s):  
Surface Segregation ◽  
Surface Alloys ◽  
Near Surface

Theoretical study of Ti and Fe surface alloys on Al(001) substrate

2006 ◽  
Vol 252 (15) ◽  
pp. 5376-5378 ◽  
Author(s):  
D. Spišák ◽  
J. Hafner
Keyword(s):  
Theoretical Study ◽  
Surface Alloys

scholarly journals Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

2021 ◽  
Author(s):  
David Mahlberg ◽  
Sung Sakong ◽  
Axel Gross
Keyword(s):  
Monte Carlo ◽  
Density Functional ◽  
Structural Changes ◽  
Kinetic Monte Carlo ◽  
Density Functional Theory Calculation ◽  
Operating Conditions ◽  
Vacancy Diffusion ◽  
Surface Alloys ◽  
Bimetallic Surface ◽  
Catalytically Active

Bimetallic surfaces allow tailoring their catalytic activity by modifying their composition and/or structure. However, under operating conditions, catalytically active bimetallic structures are often not stable and change their morphology which might reduce their functionality. Still, catalytically active structures do not necessarily need to be thermodynamically stable and might also be kinetically stabilized. Here we report kinetic Monte Carlo simulations based on density functional theory calculation to address the meta-stability of surface alloy systems. As structural changes can typically only occur via vacancy diffusion in the surface, we first determine the vacancy diffusion barrier as a function of their bimetallic environment. By determining the temporal evolution of the bimetallic surface alloys as a function of temperature, we analyze the factors underlying the stability and structure of the bimetallic surface alloys.

Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study

2006 ◽  
Vol 433 (1-3) ◽  
pp. 188-192 ◽  
Author(s):  
Jan Haubrich ◽  
David Loffreda ◽  
Françoise Delbecq ◽  
Yvette Jugnet ◽  
Philippe Sautet ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Surface Alloys
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