Nickel deposition on ceria: A DFT+U study

AGUSTÍN SALCEDO; DAN RAJSFUS; BEATRIZ IRIGOYEN; BRIAN MILBERG

Anales de la Asociación Química Argentina. Journal of the Argentine Chemical Society

AQA

Lugar: Buenos Aires; Año: 2017 vol. 104 p. 44 - 53

In this work, we studied the deposition of nickel (Ni) particles and on the (111) surface of CeO2 (ceria) within a DFT+U framework in order to gain a better understanding of the structural characteristics of Ni/CeO2 catalysts at atomic level. We examined different geometrical configurations for Ni: isolated (hollow) and in clusters (pyramidal and rhomboidal). Our results show that, for these configurations, there is a strong interaction between Ni and the support, with a charge transference from Ni to ceria. In the case of the Ni4 clusters, the computed adsorption energy indicates that the rhomboidal configuration is more stable than the pyramidal one. Besides, there is a charge delocalization in the hole between the Ni1+ and O2-ions in both Ni4 configurations.