Hydrogen Oxidation Pathway Over Ni-Ceria Electrode: Combined Study of DFT and Experiment.

ABSTRACT: Ni-ceria cermets are potential anodes for intermediate-temperature solid oxide fuel cells, thanks to the catalytic activity and mixed conductivities of ceria-based materials associated with the variable valence states of cerium. However, the anodic reaction mechanism in the Ni-ceria systems needs to be further revealed. Via density functional theory with strong correlated correction method, this work gains insight into reaction pathways of hydrogen oxidation on a model system of Ni₁₀-CeO₂(111). The calculation shows that electrons tend to be transferred from Ni₁₀ cluster to cerium surface, creating surface oxygen vacancies. Six pathways are proposed considering different adsorption sites, and the interface pathway proceeding with hydrogen spillover is found

SUBMITTER: Jiang Y 

PROVIDER: S-EPMC7882610 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature