Concept

Transition metal hydride

Publications associées (32)

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

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

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

Matthew Wodrich, Shubhajit Das, Anne-Clémence Corminboeuf, 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

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

Carrier-selective contacts using metal compounds for crystalline silicon solar cells

Mathieu Gérard Boccard, Julie Amandine Dreon

Solar cells rely on the efficient generation of electrons and holes and the subsequent collection of these photoexcited charge carriers at spatially separated electrodes. High wafer quality is now commonplace for crystalline silicon (c-Si) based solar cell ...

WILEY2022

Reduction of PdO/Al2O3 in Liquid Cyclohexane Followed In Situ by ATR-IR, High-Energy XRD, and XAS

Davide Ferri

Supported Pd-based catalysts used in heterogeneously catalyzed liquid phase processes often undergo an activation step through reduction of the oxide phase or of the oxidic passivation layer prior to reaction. An oxidized Pd/Al2O3 catalyst was reduced by u ...

AMER CHEMICAL SOC2021

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

Shubhajit Das

Recent advances in alkaline earth (Ae) metal hydrogenation catalysis have broadened the spectrum of potential catalysts to include candidates from the main group, providing a sustainable alternative to the commonly used transition metals. Although Ae-amide ...

2021

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

Boodsarin Sawatlon

The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...

EPFL2021

Synthesis of metal oxide photoanodes for water splitting using nanocrystals as precursors

Chethana Janardhana Gadiyar

Photoelectrochemical (PEC) water splitting devices are envisioned to play a key role in the societal transition towards sustainable energy sources. In this context, multinary metal oxide semiconductors are the most promising candidates for the role of phot ...

EPFL2020

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Thibaud Edouard Alistair von Erlach

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

EPFL2020

Nickamine and Analogous Nickel Pincer Catalysts for Cross-Coupling of Alkyl Halides and Hydrosilylation of Alkenes

Xile Hu, Zhikun Zhang, Renyi Shi

CONSPECTUS: Ligand development plays an essential role in the advance of homogeneous catalysis. Tridentate, meridionally coordinating ligands, commonly termed pincer ligands, have been established as a privileged class of ligands in catalysis because they ...

AMER CHEMICAL SOC2019

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