Molecular dynamics simulations of an Al2O3(0001 +/-, 0-10(II))/CeO2 (011 +/-,01-1(II)) interface system

• Constant stress, constant temperature (10 K, 300 K) molecular dynamics simulations were carried out with shell-model potentials for an infinite composite ceria-alumina slab with two free surfaces [alpha -Al2O3 (0001) and CeO2(011) and their opposite counterparts]. The interface introduces considerable structural and dynamical changes, both at the slab surfaces and in the center of the slab. Structurally, both oxide surfaces become effectively oxygen-terminated and the surface structures become disordered close to the interface. Dynamically, in the region near the 'alumina surface/ceria surface/alumina-ceria interface' 3-phase junction the ionic motion is considerably enhanced. Thus, in the interface region, the ionic mean-square displacements increase 2-3 times compared to the pure slabs. Moreover, the ions at the interface participate in a new kind of motion, not present in the pure oxide slabs: large occasional, but frequently reoccurring, back-and-forth ionic motions take place with square-amplitudes as large as similar to0.70 Angstrom (2).

Nyckelord

three-way catalysts

molecular dynamic simulations

aluminium oxide

ceria

surface dynamics

interface structure

cerium dioxide

principles calculations

ceramic interfaces

alpha-alumina

0001 surface

alpha-al2o3

adsorption

morphology

stability

crystal

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)