biostudies-literatureUnknown8Jiang YNational Natural Science Foundation of ChinaNi-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 foundFrontiers in chemistry591322https://www.ebi.ac.uk/biostudies/studies/S-EPMC7882610biostudies-literatureHydrogen Oxidation Pathway Over Ni-Ceria Electrode: Combined Study of DFT and Experiment.PMC7882610Jiang YYang YWang SZheng MXia CXu JWu XfalseHydrogen Oxidation Pathway Over Ni-Ceria Electrode: Combined Study of DFT and Experiment.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 found2020-01-01T00:00:00Z20202025-04-19T05:10:45.818Z2025-04-19T05:10:45.818ZS-EPMC78826103359844710.3389/fchem.2020.591322