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We investigate the effects of doping on the formation energy and concentration of oxygen vacancies at a metal-oxide surface, using MgO(100) as an example. Our approach employs density-functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and the functional is chosen according to a condition on(More)
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the "8"-structure, a [formula, see text:] oxide phase, on the Cu(111) surface. This structure has been observed in X-ray(More)
Fig. 2 Average binding energy of Pt for 71 different Pt nanostructures on the TiN(100) surface with different concentrations of surface N or Ti vacancies (xv), which refers to the number of vacancies per possible vacancy sites. (a) The average binding energy per Pt atom, as calculated according to eqn (1), versus Pt surface coverage (Y) for up to 3 adlayers(More)
Platinum is known as a catalyst with exceptional reactivity for many important reactions, e.g. the oxygen reduction reaction. To reduce the high cost of pure platinum catalysts, platinum on a carbon support is widely used in industrial fuel cell applications. However, these Pt/C systems suffer from poor stability. As a cost-efficient and more durable(More)
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