Publications related to Reversible Segregation of Nickel from Perovskite-type Oxides - Applications in Energy Processes

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux, Arslan Mazitov

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

Chalcogen bonding catalysis

Jieping Zhu

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

Royal Society of Chemistry2024

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Christian Ludwig

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

2024

Synergistic Redox Modulation for High-Performance Nickel Oxide-Based Inverted Perovskite Solar Modules

Mohammad Khaja Nazeeruddin, Bo Chen, Bin Ding, Yan Liu, Xianfu Zhang

Nickel oxide (NiOx)-based inverted perovskite solar cells stand as promising candidates for advancing perovskite photovoltaics towards commercialization, leveraging their remarkable stability, scalability, and cost-effectiveness. However, the interfacial r ...

Wiley2024

Tracking deep-level defects in degrading perovskite solar cells with a multifactorial approach

Vivek Subramanian

In this work, we provide a mechanistic understanding of the degradation of perovskite solar cells in operation by focusing on methylammonium lead triiodide (CH3NH3PbI3 or MAPbI3) and tracking the evolution of electronic defects via photo-induced current tr ...

Elsevier2024

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Harald Brune, Hao Yin, Wei Fang

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Youngdon Ko

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

EPFL2023

Synthesis, isolation and application of a sila-ketenyl anion

Rosario Scopelliti, Shiori Fujimori

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

Springernature2023

First-Principles Thermodynamics of CsSnI3

Nicola Marzari, Lorenzo Monacelli

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

AMER CHEMICAL SOC2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Thi Ha My Pham, Andreas Züttel, Youngdon Ko, Kangning Zhao, Liping Zhong, Manhui Wei

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Royal Society of Chemistry2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical Soc2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das, Hanna Hinrika Cramer

The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...

2023

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Harald Brune, Stefano Rusponi, Marina Pivetta, Darius Constantin Merk, Sébastien Reynaud, Boris Sorokin

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...

WILEY-V C H VERLAG GMBH2023

Insights into Electrocatalyst Transformations Studied in Real Time with Electrochemical Liquid-Phase Transmission Electron Microscopy

Vasiliki Tileli, Tzu-Hsien Shen, Robin Pierre Alain Girod

The value of operando and in situ characterization methodologies for understanding electrochemical systems under operation can be inferred from the upsurge of studies that have reported mechanistic insights into electrocatalytic processes based on such mea ...

Amer Chemical Soc2023

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

Methylamine Post-Deposition Treatments of Vapor-Deposited Perovskite Thin Films

Austin George Kuba

While the development of methylammonium lead iodide (MAPbI(3)) perovskite for photovoltaics has grown rapidly, the growth of high-quality material from vapor processes continues to be difficult due to challenges including crystallinity control. Methylamine ...

IEEE2023

Tungsten oxide-based photoanodes: biomass valorization and the effects of oxygen vacancies

Nukorn Plainpan

Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...

EPFL2023