TY - JOUR
T1 - Theoretical study of ripening mechanisms of Pd clusters on Ceria
AU - Su, Y.
AU - Liu, J.
AU - Filot, I.A.W.
AU - Hensen, E.J.M.
PY - 2017/11/14
Y1 - 2017/11/14
N2 - We carried out density functional theory calculations to investigate the ripening of Pd clusters on CeO2(111). Starting from stable Pdn clusters (n=1-21), we compared how these clusters can grow through Ostwald ripening and coalescence. As Pd atoms have a high mobility than Pd¬n clusters on the CeO2(111) surface, Ostwald-ripening is predicted to be the dominant sintering mechanism. Particle coalescence is only possible when very small clusters with less than 5 Pd at-oms are involved. These ripening mechanisms are facilitated by adsorbed CO through lowering barriers for the cluster diffusion, detachment of a Pd atom from clusters, and transformation of initial planar clusters.
AB - We carried out density functional theory calculations to investigate the ripening of Pd clusters on CeO2(111). Starting from stable Pdn clusters (n=1-21), we compared how these clusters can grow through Ostwald ripening and coalescence. As Pd atoms have a high mobility than Pd¬n clusters on the CeO2(111) surface, Ostwald-ripening is predicted to be the dominant sintering mechanism. Particle coalescence is only possible when very small clusters with less than 5 Pd at-oms are involved. These ripening mechanisms are facilitated by adsorbed CO through lowering barriers for the cluster diffusion, detachment of a Pd atom from clusters, and transformation of initial planar clusters.
UR - http://www.scopus.com/inward/record.url?scp=85034109668&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.7b03555
DO - 10.1021/acs.chemmater.7b03555
M3 - Article
C2 - 29170602
SN - 0897-4756
VL - 29
SP - 9456
EP - 9462
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 21
ER -