Publications related to Manganese

Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

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 ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

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

New Applications of 1,3,2-Diazaphospholenes in Catalysis

Johannes Klett

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

EPFL2024

Natural aging and vacancy trapping in Al-6xxx

William Curtin, Michele Ceriotti

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 ...

Springer Heidelberg2023

Operando identification of a side-on nickel superoxide intermediate and the mechanism of oxygen evolution on nickel oxyhydroxide

Xile Hu, Lichen Bai, Seunghwa Lee

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 ...

ELSEVIER2023

Origin of the enhanced pseudo-elasticity of additively manufactured Fe-17Mn-5Si-4Ni-10Cr-(V, C) shape memory alloy fabricated by laser powder bed fusion

Christian Leinenbach, Irene Ferretto

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 ...

Elsevier Science Sa2023

Laser powder bed fusion of Fe-based shape memory alloys for novel structural metamaterials and "smart" structures

Irene Ferretto

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 ...

EPFL2023

Poisoning of Mn-Ce/AC catalysts for low-temperature NH3-SCR of NO by K+ and its counter-ions (Cl- /NO3- /SO42- )

Oliver Kröcher, Davide Ferri, Rob Jeremiah G. Nuguid, Jie Yang

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 ...

ELSEVIER2022

Alpha-Nickel Hydroxide Coating of Metallic Nickel for Enhanced Alkaline Hydrogen Evolution

Yunchang Liang

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 ...

WILEY-V C H VERLAG GMBH2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

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 ...

AMER CHEMICAL SOC2022

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3

Changpeng Lin, Ben Xu

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 ...

NATURE PORTFOLIO2022

Screw vs. edge dislocation strengthening in body-centered-cubic high entrophy alloys and implications for guided alloy design

William Curtin, Francesco Maresca, Carolina Baruffi

Body-centered-cubic (BCC) high entropy alloys (HEAs) can show exceptionally high strength up to high temperatures. Mechanistic theories are needed to guide alloy discovery within the immense multicomponent HEA compositional space. Here, two new theories fo ...

SPRINGER HEIDELBERG2022

Photo-induced environmental remediation, biomedical imaging, and microbial inactivation by Mn-doped semiconductors: critical issues

Juan Kiwi, Sami Rtimi

The Mn-doping/decoration of S-containing semiconductor quantum dots (QDs) determine their photochemical properties and are important in the field of artificial photosynthesis. The Mn-mediated charge-transfer kinetics and energetics in composites of the typ ...

ELSEVIER SCI LTD2021

Permanganate Reduction by Hydrogen Peroxide: Formation of Reactive Manganese Species and Superoxide and Enhanced Micropollutant Abatement

Urs von Gunten, Ke Xu

Permanganate (MnO4-, Mn(VII)) is widely applied at the initial stage of water treatment to, e.g., abate taste and odor compounds, Mn(II) and Fe(II). However, its selectivity limits its application for micropollutant abatement. Hydrogen peroxide (H2O2), whi ...

AMER CHEMICAL SOC2021

Stabilization of high-spin Mn ions in tetra-pyrrolic configuration on copper

Magalí Alejandra Lingenfelder

By means of Mn-Cu transmetalation, we incorporated Mn atoms in an array of TCNQ (7,7,8,8-tetracyanoquinodimethane) grown on Cu(100), forming a long range ordered and commensurate metal-organic coordination network (MOCN). Preliminary Sn alloying of the Cu( ...

ELSEVIER2021

Iron phosphate mediated magnetite synthesis: a bioinspired approach

Giulia Mirabello

The biomineralization of intracellular magnetite in magnetotactic bacteria (MTB) is an area of active investigation. Previous work has provided evidence that magnetite biomineralization begins with the formation of an amorphous phosphate-rich ferric hydrox ...

ROYAL SOC CHEMISTRY2021

Tailoring the redox-active transition metal content to enhance cycling stability in cation-disordered rock-salt oxides

Corsin Battaglia, Chunyang Zhang, Yong Yang, Yining Li

Lithium-excess cation-disordered rock-salt oxides (DRXs) are investigated intensively as cathode materials for future lithium-ion batteries combining cationic and anionic redox reactions. However, the lattice oxygen redox can cause severe oxygen release re ...

ELSEVIER2021

Coupled segregation mechanisms of Sc, Zr and Mn at theta ' interfaces enhances the strength and thermal stability of Al-Cu alloys

Baptiste Thomas Jean Rouxel, Lu Jiang

The refinement and thermal stability of intermediate theta-prime (theta') precipitates are critical in the development of new high strength 2xxx series aluminium-copper (Al-Cu) alloys for high temperature applications. In this work, we use trace additions ...

PERGAMON-ELSEVIER SCIENCE LTD2021

Mn4+-Substituted Li-Rich Li1.2Mn0.43+Mnx4+Ti0.4-xO2 Materials with High Energy Density

Chunyang Zhang, Yong Yang

In this work, Li-rich Li1.2Mn0.43+Mnx4+Ti0.4-xO2 (LMMxTO, 0

2020

Metastable skyrmion lattices governed by magnetic disorder and anisotropy in beta-Mn-type chiral magnets

Henrik Moodysson Rønnow, Jonathan White

Magnetic skyrmions are vortexlike topological spin textures often observed in structurally chiral magnets with Dzyaloshinskii-Moriya interaction. Among them, Co-Zn-Mn alloys with a beta-Mn-type chiral structure host skyrmions above room temperature. In thi ...

AMER PHYSICAL SOC2020