6608963Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present Aflow (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The Aflow software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.

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This work for the first time reports engineered oxygen-deficient, blue TiO2 nanocrystals with coexposed {101}-{001} facets (TiO2–x {001}-{101}) to enhance CO2 photoreduction under visible light. The TiO2–x {001}-{101} material demonstrated a relatively high quantum yield (0.31% under UV–vis light and 0.134% under visible light) for CO2 reduction to CO by water vapor and more than 4 times higher visible light activity in comparison with TiO2 with a single {001} plane or {101} plane and TiO2(P25). Possible reasons are the exposure of more active sites (e.g., undercoordinated Ti atoms and oxygen vacancies), the facilitated electron transfer between {001} and {101} planes, and the formation of a new energy state (Ti3+) within the TiO2 band gap to extend the visible light response. An in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) study was applied to understand the roles of coexposed {001}-{101} facets and Ti3+ sites in activating surface intermediates. The in situ DRIFTS analysis suggested that the coexposed {001}-{101} facets increased the capacity of reversible CO2 adsorption and that the combination of {001}-{101} and Ti3+ enhanced the activation and conversion kinetics of adsorbed species. The visible light responsive TiO2–x {001}-{101} material is not oxidized after long-term exposure to an air environment. This work is a significant contribution to the design of efficient and stable solar fuel catalysts.