NO reactivity on MgO surface defects: Low-coordinated ions, oxygen vacancies, and nickel impurities

The interaction and reactivity of nitric oxide with the defective surface of polycryst. MgO and MgO(100) thin films grown on Mo(100) has been studied exptl. and theor. ESR (EPR), thermal desorption (TDS) and Fourier transform IR (FTIR) spectroscopies have been used for investigation. Ab initio DFT/B3LYP cluster model calcns. have been performed to understand structure, properties and mechanism of reactions. Particular attention has been paid to the interaction of NO to Ni impurities present in an MgO matrix. Both wavefunction and d. functional methods have been used, since this system represents a challenge for theory, as pointed out in a recent paper where the capability of current theor. methods to describe this type of bond was questioned on the basis of comparison with accurate exptl. results. [on SciFinder(R)]     «

The interaction and reactivity of nitric oxide with the defective surface of polycryst. MgO and MgO(100) thin films grown on Mo(100) has been studied exptl. and theor. ESR (EPR), thermal desorption (TDS) and Fourier transform IR (FTIR) spectroscopies have been used for investigation. Ab initio DFT/B3LYP cluster model calcns. have been performed to understand structure, properties and mechanism of reactions. Particular attention has been paid to the interaction of NO to Ni impurities present in a...     »