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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Defects in local atomic structure of ZnO films sensitized with tinto and mangrove organic dyes
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Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (β-SiC)
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Identifying flow defects in amorphous alloys using machine learning outlier detection methods
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Understanding the Effect of Single Atom Cationic Defect Sites in an Al 2 O 3 (012) Surface on Altering Selenate and Sulfate Adsorption: An Ab Initio Study
Adsorption is a promising under-the-sink selenate remediation technique for distributed water systems. Recently it was shown that adsorption induced water network rearrangement control adsorption energetics on the α-Al 2 O 3 (012) surface. Here, we aim to elucidate the relative importance of the water network effects and surface cation identity on controlling selenate and sulfate adsorption energy using density functional theory calculations. Density functional theory (DFT) calculations predicted the adsorption energies of selenate and sulfate on nine transition metal cations (Sc–Cu) and two alkali metal cations (Ga and In) in the α-Al 2 O 3 (012) surface under simulated acidic and neutral pH conditions. We find that the water network effects had a larger impact on the adsorption energy than the cationic identity. However, cation identity secondarily controlled adsorption. Most cations decreased the adsorption energy, weakening the overall performance, the larger Sc and In cations enabled inner-sphere adsorption in acidic conditions because they relaxed outward from the surface, providing more space for adsorption. Additionally, only Ti induced Se selectivity over S by reducing the adsorbing selenate to selenite but not reducing the sulfate. Altogether, this study indicates that tuning water network structure will likely have a larger impact than tuning cation–selenate interactions for increasing adsorbate effectiveness.
Chemisorption Can Reverse Defect–Defect Interaction on Heterogeneous Catalyst Surfaces
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Promoting H2O2 production via 2-electron oxygen reduction by coordinating partially oxidized Pd with defect carbon
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Exceptionally high electronic mobility in defect-rich Eu[subscript 2]ZnSb[subscript 2;#8722;x]Bi[subscript x] alloys
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Disorder in Ho 2 Ti 2-x Zr x O 7 : pyrochlore to defect fluorite solid solution series
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Role of defects in the carrier-tunable topological-insulator ( Bi 1 − x Sb x ) 2 Te 3 thin films
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Modeling of the gate-controlled Kondo effect at carbon point defects in graphene
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Defect-free plastic deformation through dimensionality reduction and self-annihilation of topological defects in crystalline solids
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