{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["8"],"submitter":["Jiang Y"],"funding":["National Natural Science Foundation of China"],"pubmed_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 Ni<sub>10</sub>-CeO<sub>2</sub>(111). The calculation shows that electrons tend to be transferred from Ni<sub>10</sub> 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"],"journal":["Frontiers in chemistry"],"pagination":["591322"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7882610"],"repository":["biostudies-literature"],"pubmed_title":["Hydrogen Oxidation Pathway Over Ni-Ceria Electrode: Combined Study of DFT and Experiment."],"pmcid":["PMC7882610"],"pubmed_authors":["Jiang Y","Yang Y","Wang S","Zheng M","Xia C","Xu J","Wu X"],"additional_accession":[]},"is_claimable":false,"name":"Hydrogen Oxidation Pathway Over Ni-Ceria Electrode: Combined Study of DFT and Experiment.","description":"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 Ni<sub>10</sub>-CeO<sub>2</sub>(111). The calculation shows that electrons tend to be transferred from Ni<sub>10</sub> 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","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020","modification":"2025-04-19T05:10:45.818Z","creation":"2025-04-19T05:10:45.818Z"},"accession":"S-EPMC7882610","cross_references":{"pubmed":["33598447"],"doi":["10.3389/fchem.2020.591322"]}}