Direct CO Oxidation by Lattice Oxygen on Zr-Doped Ceria Surfaces

作者：Yang, Zongxian^*; Fu, Zhaoming; Zhang, Yanning; Wu, Ruqian

来源：Catalysis Letters, 2011, 141(1): 78-82.

DOI：10.1007/s10562-010-0446-5

• Density-functional theory (DFT)
• CO oxidation
• Zr-doped ceria
• Vienna ab-initio simulation package (VASP)

Systematic density-functional calculations have been performed to address an important issue for CO oxidation on redox ceria: the role of lattice oxygen. One major findings is that CO easily grasps one lattice oxygen atom to form CO2- and CO2 on CeO2 (111) and Ce0.75Zr0.25O2 (111) with small activation energies. Zr dopants facilitate the reduction of Ce-4(+) to Ce-3(+) and hence weaken the Ce-O bonds, which benefit the direct formation and release of CO2.

• 出版日期2011-1
• 单位河南师范大学; 复旦大学