Kinetic Model of Surface Segregation in Pt-Based Alloys. Academic Article

abstract

• A new vacancy model describes the kinetic process of surface segregation on clean surfaces via atomic movement through vacancies. The detailed segregation mechanism of two impurity metals (Au and Co) in Pt(111) is examined using periodic density functional theory, carefully evaluating energy barriers for each step in the segregation process. Au shows a strong surface segregation trend to the clean Pt(111) surface, while Co segregating to the surface is neither thermodynamically nor kinetically favorable.

authors

• Balbuena, Perla

published proceedings

• J Chem Theory Comput

author list (cited authors)

• Ma, Y., & Balbuena, P. B.

citation count

• 12

complete list of authors

• Ma, Yuguang||Balbuena, Perla B

publication date

• December 2008

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Chemical Theory and Computation  Journal

keywords

• 0912 Materials Engineering

PubMed Central ID

• 26620471

Digital Object Identifier (DOI)

• 10.1021/ct8004062

start page

• 1991

end page

• 1995

volume

• 4

issue

• 12

URL

• http://dx.doi.org/10.1021/ct8004062