Publications associées à Carboxamide Fe(III) complex as the electrocatalyst of water oxidation reaction: WNA and I2M O-O bond formation pathways

Publications associées (22)

First-principles Hubbard parameters with automated and reproducible workflows

Nicola Marzari, Sebastiaan Philippe Huber

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Springer Science and Business Media LLC2025

Enhanced abatement of phenolic compounds by chlorine in the presence of CuO: Absence of electrophilic aromatic substitution

Urs von Gunten

It has been demonstrated that chlorine predominately reacts with phenolic compounds through an electrophilic aromatic substitution, yielding chlorinated phenols. Previous studies showed that copper oxide (CuO), a water pipe corrosion product, can catalytic ...

PERGAMON-ELSEVIER SCIENCE LTD2025

Electrically driven spin resonance of 4f electrons in a single atom on a surface

Harald Brune

A pivotal challenge in quantum technologies lies in reconciling long coherence times with efficient manipulation of the quantum states of a system. Lanthanide atoms, with their well-localized 4f electrons, emerge as a promising solution to this dilemma if ...

Nature Research2024

Tackling toxicity and stability using eco-friendly metal-halide ion substituted perovskite nanocrystals for advanced display color conversion

Sami Rtimi

In recent years organic–inorganic hybrid halide perovskites nanocrystals have made a remarkable impact in display color converting layer application. However, lead toxicity and stability issues always pose arduous challenges. In this regard, the incorporat ...

2024

Improving time-resolution and sensitivity of in situ X-ray photoelectron spectroscopy of a powder catalyst by modulated excitation

Oliver Kröcher, Davide Ferri, Filippo Buttignol

Ambient pressure X-ray photoelectron spectroscopy (APXPS) is a powerful tool to characterize the surface structure of heterogeneous catalysts in situ. In order to improve the time resolution and the signal-to-noise (S/N) ratio of photoemission spectra, we ...

ROYAL SOC CHEMISTRY2023

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Ulrich Aschauer, Christian Wäckerlin

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Amer Chemical Soc2023

Isolation and redox reactivity of cerium complexes in four redox states

Rosario Scopelliti, Marinella Mazzanti, Andrzej Sienkiewicz, Fang-Che Hsueh

The chemistry of lanthanides is limited to one electron transfer reactions due to the difficulty of accessing multiple oxidation states. Here we report that a redox-active ligand combining three siloxides with an arene ring in a tripodal ligand can stabili ...

2023

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Shaoxian Li

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

EPFL2023

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Sylvie Roke, Arianna Marchioro, Bingxin Chu

Polarimetric angle-resolved second-harmonic scattering (AR-SHS) is an all-optical tool enabling the study of unlabeled interfaces of nano-sized particles in an aqueous solution. As the second harmonic signal is modulated by interference between nonlinear c ...

AIP Publishing2023

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Oleg Boyarkine, Natalia Nagornova, Manuel Dömer, Andrei Zviagin, Ruslan Yamaletdinov

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

2023

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

Intentional oxygen oscillations on Pd/Al2O3 for enhanced methane removal from the exhaust of natural gas engines

Maneka Claire Roger

Natural gas (NG) is a suitable alternative to gasoline and diesel fuels to decrease the carbon footprint of the mobility and energy sectors. Although NG is considered a fossil fuel, methane (CH4), its main component, can be produced industrially from power ...

EPFL2022

Revisiting the Impact of Morphology and Oxidation State of Cu on CO2 Reduction Using Electrochemical Flow Cell

Michael Graetzel, Shaik Mohammed Zakeeruddin, Dan Ren, Jing Gao

Electroreduction of carbon dioxide (CO2) in a flow electrolyzer represents a promising carbon-neutral technology with efficient production of valuable chemicals. In this work, the catalytic performance of polycrystalline copper (Cu), Cu2O-derived copper (O ...

AMER CHEMICAL SOC2022

Tailoring Morphology and Elemental Distribution of Cu-In Nanocrystals via Galvanic Replacement

Raffaella Buonsanti, Emad Oveisi, Pascal Alexander Schouwink, Laia Castilla Amorós, Valery Okatenko

The compositional and structural diversity of bimetallic nanocrystals (NCs) provides a superior tunability of their physico-chemical properties, making them attractive for a variety of applications, including sensing and catalysis. Nevertheless, the manipu ...

AMER CHEMICAL SOC2022

Effect of different ions on dissolution rates of silica and feldspars at high pH

Karen Scrivener, Mahsa Bagheri

The dissolution kinetics of silica-containing minerals in aggregates influences strongly the process of ASR in concrete. In this paper, the effect of different ions on the dissolution rates of SiO2 (amorphous and quartz) and feldspars at high pH values was ...

Pergamon-Elsevier Science Ltd2022

Load-bearing hydrogels ionically reinforced through competitive ligand exchanges

Esther Amstad, Matteo Hirsch, Mathias Steinacher, Ran Zhao

Fast advances in soft robotics and tissue engineering demand for new soft materials whose mechanical properties can be interchangeably and locally varied, thereby enabling, for example, the design of soft joints within an integral material. Inspired by nat ...

ROYAL SOC CHEMISTRY2021

Combined Effects of Fe(III)-Bearing Clay Minerals and Organic Ligands on U(VI) Bioreduction and U(IV) Speciation

Zezhen Pan

Reduction of U(VI) to U(IV) drastically reduces its solubility and has been proposed as a method for remediation of uranium contamination. However, much is still unknown about the kinetics, mechanisms, and products of U(VI) bioreduction in complex systems. ...

AMER CHEMICAL SOC2021

Stepwise Reduction of Dinitrogen by a Uranium-Potassium Complex Yielding a U(VI)/U(IV) Tetranitride Cluster

Marinella Mazzanti, Farzaneh Fadaei Tirani, Ivica Zivkovic, Luciano Barluzzi, Nadir Jori

Multimetallic cooperativity is believed to play a key role in the cleavage of dinitrogen to nitrides (N3-), but the mechanism remains ambiguous due to the lack of isolated intermediates. Herein, we report the reduction of the complex [K-2{[U-V(OSi((OBu)-Bu ...

2021

Color-tunable emitter material

Berend Smit, Christopher Patrick Ireland, Fatmah Ebrahim

The invention is directed to a color-tunable emitter material comprising a crystal containing complexes of luminescent biomolecule-based ligands and metal ions and to a method for preparing the color-tunable emitter material. Furthermore, the invention rel ...

2021

Co-doped magnetic N-TiO2-x/rGO heterojunction@cellulose nanofibrous flakelet for enhanced photocatalytic oxidation and facile separation: Efficient charge separation and self-floatability

Ulf Anders Hagfeldt

Visible-light-absorbing N-TiO2-x/rGO@cellulose nanohybrid photocatalyst with magnetism and self-floatability was fabricated via a facile in-situ nanocomposite strategy. The co-doping levels of nitrogen and oxygen vacancies formed bandgap states highly broa ...

ELSEVIER SCIENCE SA2021