Kinetic Model of Surface Segregation in Pt-Based Alloys. uri icon

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.

published proceedings

  • J Chem Theory Comput

author list (cited authors)

  • Ma, Y., & Balbuena, P. B.

citation count

  • 13

complete list of authors

  • Ma, Yuguang||Balbuena, Perla B

publication date

  • December 2008