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We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...
Amer Chemical Soc2024
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This study investigated the origin of the enhanced pseudo-elasticity of additively manufactured vanadium carbide-containing Fe-based shape memory alloys. The aged samples with two different starting microstructures, as-built and solution-treated, showed co ...
Lausanne2023
This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...
The Jahn-Teller (JT) effect involves the ions M with a degenerate electronic state distorting the corner-sharing MO6 octahedra to lift the degeneracy, inducing strong coupling of electrons to lattice, and mediating the exotic properties in perovskite oxide ...
Undesirable natural aging (NA) in Al-6xxx delays subsequent artificial aging (AA) but the size, composition, and evolution of clustering are challenging to measure. Here, atomistic details of early-stage clustering in Al-1% Mg-0.6%Si during NA are studied ...
The oxygen evolution reaction (OER) is a key electrochemical reac-tion relevant to energy storage. Ni-containing bimetallic oxyhydrox-ides are among the most active OER catalysts in alkaline medium, but the mechanism of OER on pure Ni oxyhydroxide remains ...
In this work, alkaline hydrogen evolution reaction (HER) processes of three typical nickel-based electrocatalysts [i.e., Ni, alpha-Ni(OH)(2), and beta-Ni(OH)(2)] were investigated to probe critical factors that determine the activity and durability. The HE ...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...
Mn-Ce/AC catalysts for low-temperature NH3-SCR of NOx were deliberately loaded with various potassium salts (KCl, KNO3, and K2SO4) to investigate the influence of the counter-ions on the poisoning impact. Whereas K salts poisoning had only marginal impact ...
Laser powder bed fusion (LPBF) is a powder-based additive manufacturing (AM) technique, which shows great potential in the production of complex-shaped parts with unprecedented design freedom. In addition, it allows for an active manipulation of the micros ...
