相关论文: Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ in top and s…

Iron oxides are among the most abundant compounds on Earth and have consequently been studied and used extensively in industrial processes. Despite these efforts, concrete understanding of some of their surface phase structures has remained…

Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…

Motivated by the recent synthesis of two-dimensional $\alpha$-Fe$_2$O$_3$ [Balan $et$ $al.$ Nat. Nanotech. 13, 602 (2018)], we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer…

The oxidation kinetics of hematite {\alpha}-Fe$_2$O$_3$(0001) surfaces are vital for its applications in catalysis, environmental remediation, and industrial processes. Despite prior studies, the roles of temperature, oxygen partial…

Electrochemical oxidation of hematite ({\alpha}-Fe2O3) nano-particulate films at 600 mV vs. Ag+/AgCl reference in KOH electrolyte forms a species at the hematite surface which causes a new transition in the upper Hubbard band between the…

The magnetic and chemical structure of metal/oxide interfaces were studied in cobalt/magnetite, $Fe_3O_4$, and cobalt/hematite, ${\alpha}-Fe_2O_3$, epitaxial heterostructures using the comprehensive selection of microscopic and…

Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…

Iron oxides (FeOx) are among the most common support materials utilized in single atom catalysis. The support is nominally Fe2O3, but strongly reductive treatments are usually applied to activate the as-synthesized catalyst prior to use.…

In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely,…

The presence of small hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density…

The pressure evolution of the local structure of Fe2O3 hematite has been determined for the first time by extended x-ray absorption fine structure up to 79 GPa. The comparison to the different high-pressure forms proposed in the literature…

Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we…

We report the first high pressure measurement of the Fe K-edge in hematite (Fe$_2$O$_3$) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe$_2$O$_3$…

First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…

The (111) facet of magnetite (Fe$_3$O$_4$) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT)…

Bottom-up synthesis of two-dimensional transition-metal silicates has been challenging due to strong overlayer-substrate interactions, which prevents the exfoliation of the overlayer. Here, using density functional theory calculations, we…

Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…

Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…

Atomic structure of a mono-dispersive hematite ($\alpha$-Fe$_2$O$_3$) nanocube $(0 1\bar1 2)$ surface was determined with synchrotron X-ray diffraction. The $\alpha$-Fe$_2$O$_3$ nanocubes were prepared through a hydrothermal process and a…

When pristine material surfaces are exposed to air, highly reactive broken bonds can promote the formation of surface oxides with structures and properties differing greatly from bulk. Determination of the oxide structure, however, is often…