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At the (010) surface of vanadium pentoxide, V 2 O 5 , there are differently coordinated oxygen centers (1-, 2-, 3-fold) which can participate as active sites in specific oxidation reactions. In the present work we use ab initio density functional theory together with cluster models to calculate 1s core excitation spectra of the differently coordinated oxygen centers at V 2 ...
Ab initio density functional theory cluster studies on the MoO 3 (010) surface as well as ultraviolet photoemission (UPS) experiments on well-crystallized single phase Mo oxides are carried out to examine the electronic structure of the oxide systems. In addition, electronic details of different surface oxygen vacancies are studied by appropriate vacancy clusters. Calculations on embedded...
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