Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO<sub>2</sub>(111) surface
Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
Abstract
The addition of dopants with a small ionic radius led to strong binding of H atoms, and the balance of H<sup>+</sup> reactivity (mobility) and H<sup>+</sup> coverage was fundamentally important for high H<sup>+</sup> conductivity and catalysis involving surface protonics.
Topics & Concepts
DopantDopingAdsorptionHydrogenReactivity (psychology)Ionic radiusRADIUSCatalysisChemistryPhysical chemistryConductivityIonic bondingMaterials scienceChemical physicsComputational chemistryInorganic chemistryIonOrganic chemistryMedicinePathologyAlternative medicineOptoelectronicsComputer securityComputer scienceCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionAdvanced Chemical Physics Studies