Oxide surfaces serve as catalysts either directly or as support for nanoparticles, leading to questions about the role of interface atoms, charge transfer and oxygen vacancies. Motivated by experimental results of high CO oxidation rate on Cu2O nanoparticles [1], and selectivity in NH3 oxidation on RuO2(110) [2], I will present results from density functional theoryand kinetic Monte Carlo simulation of the rates of these reactions on respective surfaces. Conclusions will be drawn about features of the surface electronic structure and local environment that may hinder or facilitate a particular reaction. Since reactions may leave oxygen vacancies in the surface, I will address the question of healing of the surface (Cu2O). For NH3 oxidation on RuO2(110), I will elaborate on conditions which may hinder the experimentally observed selectivity of reaction products [3]. I will turn also to recent findings of the novel properties of single and bilayer of MoS2, particularly on features in the local environment that may lead to notable reactivity of this 2D material.B. White, et al., Nano Letters  6,  2095 (2006).Y. Wang, et al., J. Phys. Chem. B 109 , 7883 (2005).S. Hong, A. Karim, T. S. Rahman, K. Jacobi, G. Ertl, J. Catalysis 276 , 371 (2010).

Enticing features of oxides and sulfides: Reactivity, selectivity, and other functionalities

245th National Meeting (2013)

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