Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase?

TL;DR: A review of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and best understood metal oxides, can be found in this article.

TL;DR: In this article, the basic properties of NN potentials for large-scale molecular dynamics simulations of chemical processes at surfaces and interfaces are reviewed and the accuracy and efficiency are demonstrated using copper and zinc oxide as benchmark systems.

TL;DR: In situ atomic-resolution electron microscopy observations demonstrate that the presence of surface steps can promote the development of a flat metal-oxide interface by kinetically suppressing subsurface oxide formation at the metal- oxide interface.

TL;DR: In this paper, the authors review the recent progress of surface chemistry and catalysis of important oxide catalysts including CeO2, TiO2 and Cu2O acquired by model catalysts from single crystals to nanocrystals.

TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.

TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.

TL;DR: In this article, the Gibbs free energy was calculated to determine the lowest energy structure of a transition metal oxide surface in thermodynamic equilibrium with an oxygen-rich environment, and it was shown that the commonly assumed stoichiometric termination is only favorable at low oxygen chemical potentials, i.e., low pressures and/or high temperatures.

TL;DR: Ab initio, atomistic thermodynamics is employed to construct a phase diagram of surface structures in the (T,p) space from ultrahigh vacuum to technically relevant pressures and temperatures.