ChemInform Abstract: Electronic and Chemical Properties of Ce0.8Zr0.2O2(III) Surfaces: Photoemission, XANES, Density-Functional, and NO2 Adsorption Studies.
Abstract
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ChemInform Abstract
As shown by XPS, XANES, NO2 adsorption, and DFT calculations, ZrO2 doping of CeO2 induces both structural and electronic modification of CeO2. The band gap of bulk Ce0.8Zr0.2O2 is approximately 0.6 eV smaller than that of bulk CeO2, and the Zr atoms exhibit smaller positive charges than the cations in ZrO2 or CeO2. Furthermore, the Zr atoms are forced to adopt larger Zr—O distances than in ZrO2. At both 100 and 300 K, NO2 gas exposure of reduced Ce0.8Zr0.2O2-x(111) surfaces leads to chemisorbed NO2 with transformation of Ce3+ to Ce4+.
