A5070792755- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Chemical Looping and Thermochemical Processes
- Advanced ceramic materials synthesis
- Nuclear materials and radiation effects
- Catalysts for Methane Reforming
- Ferroelectric and Piezoelectric Materials
- Luminescence Properties of Advanced Materials
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Transition Metal Oxide Nanomaterials
Xi'an Jiaotong University
2023-2025
Tongji University
2005
The structure and formation energies of cation antisite defects for a series stannate pyrochlores A 2 Sn O 7 (A = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Lu, Y) titanate Ti have been systematically investigated using the first-principles total energy calculations.The calculated results reveal that lattice parameters increase oxygen positional decrease with increasing ionic radii lanthanides in pyrochlore compounds, respectively.The suggest play an important role determining their...
Chemical looping reforming of methane to syngas (CO and H2) is one the most promising routes for utilization, where further reaction CO on oxygen carrier surfaces a primary determinant selectivity. In this work, effects vacancy (Vo) desorption, oxidation, dissociation are systematically studied by using density functional theory calculattions. Our calculated results reveal that increasing Vo concentration can weaken desorption at Fe sites due enhanced localization electrons in atoms. Also,...