Dissolved Elemental Mercury [Hg(0) aq ] Reactions and Purgeability in the Presence of Organic and Inorganic Particulates
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Coherent and Dynamic Small Polaron Delocalization in CuFeO 2
Small polarons remain a bottleneck in realizing efficient transition metal oxide devices. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain unclear. Here, we measure small polaron formation in CuFeO 2 using transient extreme ultraviolet reflection spectroscopy and compare to theoretical predictions in realistically parametrized Holstein models, demonstrating that polaron localization depends on coupling to high-frequency versus low-frequency phonon bath components. We measure small polaron formation on a comparable ∼100 fs timescale to other Fe(III) compounds. Dynamic delocalization of the polaron follows formation through a coherent lattice expansion between Fe–O layers and charge-sharing with surrounding Fe(IV) states. Simulations reveal two major factors dictate polaron formation timescales: phonon density and reorganization energy distributions between acoustic and optical modes, matching experimental findings. Our work shows how electronic-structural coupling in a polaron-host material can be leveraged to suppress polaronic effects for various applications.
Hematite↗
Adatom-Driven Oxygen Intermixing during the Deposition of Oxide Thin Films by Molecular Beam Epitaxy
Thin film deposition from the vapor phase is a complex process involving adatom adsorption, movement, and incorporation into the growing film. While simulations have been able to capture key aspects of these processes to reproduce film morphology, these models typically ignore any subsurface diffusion that occurs. The results of these diffusion and intermixing processes are often observed experimentally, but cannot be explained by invoking bulk lattice diffusion at the deposition temperature. In this work, we present quantitative experimental data that reveals anion and cation intermixing over long length scales during the deposition of epitaxial Fe 2 O 3 and Cr 2 O 3 films and heterostructures by oxygen-plasma-assisted molecular beam epitaxy. We track this diffusion by incorporating well-defined tracer layers containing 18 O and/or 57 Fe, and measure their redistribution on the nanometer scale with atom probe tomography. Molecular dynamics simulations suggest potential intermixing events, which are then examined via nudged elastic band calculations. These reveal that adatoms on the film surface act to “pull up” subsurface O and Fe. Subsequent ring-like rotation mechanisms involving both adatom and subsurface anions then facilitate their mixing. A simple model incorporating these events qualitatively agrees with the experimental intermixing results. In addition to film deposition, these intermixing mechanisms may to be operant during other surface-mediated processes such as heterogeneous catalysis and corrosion.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Characterization of Hole States at the Zn-Doped Hematite/Water Interface from Ab Initio Simulations
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Bridging the Gap in Carbon Free Iron Making: How Hydrogen Affects the Reduction of Iron Ore between 900 and 1590 °C
Hydrogen-based reduction of iron ore for iron and steel production has emerged as a promising alternative to coal and natural gas. Unlike other hydrogen-based iron ore reduction studies, this research focuses on a wide temperature range across 900–1590 °C, encompassing reduction in solid, mixed, and liquid (slag) phases. For a 20 min exposure to hydrogen, the reduction degree increased monotonically from ∼35% at 900 °C to >90% at 1550 °C, except between 1100 °C and 1400 °C, where it stagnated ∼60%. This experimental work challenges the widely accepted notion that higher temperatures enhance the reduction process. Instead, it reveals an overlooked kinetic bottleneck, suggesting complex thermodynamic and mass transfer limitations influenced by phase transformations, diffusion barriers, and microstructural changes. Density functional theory-based molecular dynamics simulations indicate that oxygen diffusivity in BCC iron is 3.88 × 10 –5 cm 2 /s which is ∼5–10 times higher than that in FCC iron. This study reports that this stagnant reduction degree in the mixed solid–liquid phase is due to competition of multiple mechanisms, such as surface- and bulk-diffusion, pore collapse mechanisms, and crystallographic transitions.
08 HYDROGEN↗
Examination of actinide chemistry at solid-water interfaces to support advanced actinide separations (Final Report)
In this work we have examined the thermodynamics of actinide interactions with solid interfaces in the presence and absence of multi-functional complexing ligands. The term “interactions” is a global term to capture many potential reactions including aqueous complexation, sorption/surface complexation, surface-mediated redox reactions, electrostatic attraction and repulsion, surface passivation, surface precipitation, and counter-ion competition. Each of these potential reactions may control actinide interactions with a solid surface. This work is helping to develop a more fundamental understanding of actinide bonding at solid:water interfaces and examine unique surface mediated oxidation/reduction reactions which are not expected based on the reduction potentials of aqueous species. We place a large emphasis on understanding both sorption and desorption processes as a means of understanding the sorption mechanisms. This work is directly aligned with the DOE BES Heavy Element Chemistry programs interests in understanding “the chemical and physical properties of these elements to determine solution, interfacial and solid-state bonding and reactivity”.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Antiferromagnetic Oxide Thin Films for Spintronic Applications
Antiferromagnetic oxides have recently gained much attention because of the possibility to manipulate electrically and optically the Néel vectors in these materials. Their ultrafast spin dynamics, long spin diffusion length and immunity to large magnetic fields make them attractive candidates for spintronic applications. Additionally, there have been many studies on spin wave and magnon transport in single crystals of these oxides. However, the successful applications of the antiferromagnetic oxides will require similar spin transport properties in thin films. In this work, we systematically show the sputtering deposition method for two uniaxial antiferromagnetic oxides, namely Cr2O3 and α-Fe2O3, on A-plane sapphire substrates, and identify the optimized deposition conditions for epitaxial films with low surface roughness. We also confirm the antiferromagnetic properties of the thin films. The deposition method developed in this article will be important for studying the magnon transport in these epitaxial antiferromagnetic thin films.
36 MATERIALS SCIENCE↗