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Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities
 

Summary: Density-functional calculation of CeO2 surfaces and prediction of effects
of oxygen partial pressure and temperature on stabilities
Yong Jianga
Science and Engineering of Materials Program, Arizona State University, Tempe, Arizona 85287-1704
James B. Adams
Science and Engineering of Materials Program, Arizona State University, Tempe, Arizona 85287-1704
and Department of Chemical and Materials Engineering, Arizona State University, Tempe,
Arizona 85287-6006
Mark van Schilfgaarde
Department of Chemical and Materials Engineering, Arizona State University, Tempe,
Arizona 85287-6006
Received 3 November 2004; accepted 16 May 2005; published online 12 August 2005
We have used density-functional theory to investigate 111 , 110 , 210 , 211 , 100 , and 310
surfaces of ceria CeO2 . Compared with previous interatomic-potential-based studies, our
calculations reported a slightly different relative stability ordering and significantly lower surface
energies for the stoichiometric surfaces. Using a defect model, the surface stabilities were evaluated
as functions of oxygen partial pressure and temperature. Our investigations were restricted to ideal
surface terminations, without considering defect formation on those surfaces. We found that at
300 K, the stoichiometric 111 has the lowest free energy for a wide range of oxygen partial
pressures up to 1 atm, and only at ultrahigh vacuum does the Ce-terminated 111 becomes the most

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University

 

Collections: Materials Science