Fundamentals and Catalytic Applications of CeO2-Based Materials
Cerium dioxide (CeO2, ceria) is becoming an ubiquitous constituent in catalytic systems for
a variety of applications. 2016 sees the 40th anniversary since ceria was first employed by …
a variety of applications. 2016 sees the 40th anniversary since ceria was first employed by …
Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment
As one of the most significant rare earth oxides, ceria (CeO 2) has attracted much interest
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …
Induced giant piezoelectricity in centrosymmetric oxides
Piezoelectrics are materials that linearly deform in response to an applied electric field. As a
fundamental prerequisite, piezoelectric materials must have a noncentrosymmetric crystal …
fundamental prerequisite, piezoelectric materials must have a noncentrosymmetric crystal …
Switching of metal–oxygen hybridization for selective CO2 electrohydrogenation under mild temperature and pressure
Artificial carbon fixation contributes to closing the anthropogenic carbon cycle. However,
large-scale conversion of CO2 into selective products remains a challenge. Coupled thermal …
large-scale conversion of CO2 into selective products remains a challenge. Coupled thermal …
Understanding chemical expansion in non‐stoichiometric oxides: ceria and zirconia case studies
Atomic scale computer simulations, validated with experimental data, are used to uncover
the factors responsible for defect‐induced chemical expansion observed in non …
the factors responsible for defect‐induced chemical expansion observed in non …
Chemistry of Lewis acid–base pairs on oxide surfaces
We examine a large number of DFT calculations regarding the chemistry of oxide surfaces
and show that their qualitative conclusions can be predicted by using a few rules derived …
and show that their qualitative conclusions can be predicted by using a few rules derived …
Understanding the ionic conductivity maximum in doped ceria: trap** and blocking
Materials with high oxygen ion conductivity and low electronic conductivity are required for
electrolytes in solid oxide fuel cells (SOFC) and high-temperature electrolysis (SOEC). A …
electrolytes in solid oxide fuel cells (SOFC) and high-temperature electrolysis (SOEC). A …
Rare earth doped ceria: The complex connection between structure and properties
The need for high efficiency energy production, conversion, storage and transport is serving
as a robust guide for the development of new materials. Materials with physical-chemical …
as a robust guide for the development of new materials. Materials with physical-chemical …
Performance, structure, and mechanism of CeO2 in HCl oxidation to Cl2
Experimental and theoretical studies reveal performance descriptors and provide molecular-
level understanding of HCl oxidation over CeO2. Steady-state kinetics and characterization …
level understanding of HCl oxidation over CeO2. Steady-state kinetics and characterization …
Ab initio analysis of the defect structure of ceria
We calculated the formation energies of all simple point defects in cubic fluorite structured
CeO 2 using density functional theory within the GGA+ U approximation. All possible defect …
CeO 2 using density functional theory within the GGA+ U approximation. All possible defect …