{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["12(9)"],"submitter":["Li X"],"pubmed_abstract":["Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO3 (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO3 (011) surface, the most stable adsorption site is hollow-top, which corresponds to the hollow-NO configuration in our study. After the substitution of La with Ce, the adsorption energy of hollow-NO configuration is increased. For the perfect CoO2-terminated LaCoO3 (011) surface, it is found that Co-NO configuration is the preferential adsorption structure. Its adsorption energy can also be enhanced after Ce doping. When NO molecule is adsorbed on the undoped and Ce-doped LaO-terminated LaCoO3 (011) surface with hollow-NO configuration, it serves as the acceptor and electrons transfer from the surface to it in the adsorption process. On the contrary, for the Co-NO configuration of undoped and Ce-doped CoO2-terminated LaCoO3 (011) surface, NO molecule becomes the donor and loses electrons to the surface."],"journal":["Materials (Basel, Switzerland)"],"pagination":["E1379"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6540239"],"repository":["biostudies-literature"],"pubmed_title":["DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface."],"pmcid":["PMC6540239"],"pubmed_authors":["Li X","Gao H"],"additional_accession":[]},"is_claimable":false,"name":"DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface.","description":"Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO3 (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO3 (011) surface, the most stable adsorption site is hollow-top, which corresponds to the hollow-NO configuration in our study. After the substitution of La with Ce, the adsorption energy of hollow-NO configuration is increased. For the perfect CoO2-terminated LaCoO3 (011) surface, it is found that Co-NO configuration is the preferential adsorption structure. Its adsorption energy can also be enhanced after Ce doping. When NO molecule is adsorbed on the undoped and Ce-doped LaO-terminated LaCoO3 (011) surface with hollow-NO configuration, it serves as the acceptor and electrons transfer from the surface to it in the adsorption process. On the contrary, for the Co-NO configuration of undoped and Ce-doped CoO2-terminated LaCoO3 (011) surface, NO molecule becomes the donor and loses electrons to the surface.","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Apr","modification":"2025-04-04T09:36:16.162Z","creation":"2019-07-24T07:06:24Z"},"accession":"S-EPMC6540239","cross_references":{"pubmed":["31035353"],"doi":["10.3390/ma12091379"]}}