Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

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Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Juliette Veronique Schleicher, Ganna Gryn'ova

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Andreas Züttel, Thi Ha My Pham, Liping Zhong, Manhui Wei

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

ELSEVIER SCI LTD2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi

Access to metal-organic frameworks (MOFs) with enhanced me-chanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often af-fects mechanical stability. In this article, to achieve highl ...

CELL PRESS2023

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

Andreas Züttel, Thi Ha My Pham, Kangning Zhao, Youngdon Ko, 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

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

Anomalous Hall effect and magnetic structure of the topological semimetal (Mn0.78Fe0.22)3Ge

Jian Rui Soh, Jan Persson

Me3+8Ge, being a Weyl semimetal, shows a large anomalous Hall effect (AHE), which decreases slowly with an increase in 8 from 0.1 to 0.4. However, AHE in this compound remains significantly large in the whole range of 8 because of the robust nature of the ...

AMER PHYSICAL SOC2023

Fabrication of ZIF-8 membranes by direct assembly of nanosheets from bottom-up synthesis growth solution

Kumar Varoon Agrawal, Heng-Yu Chi, Xuekui Duan

Metal-organic frameworks (MOFs) host intrinsically porous structure and rich structural and chemical features. Several MOFs with pore aperture comparable to the size of gas molecules have attracted interest to form the selective layer of membranes. Synthes ...

ELSEVIER2023

Synthetic Receptors with Micromolar Affinity for Chloride in Water

Kay Severin, Farzaneh Fadaei Tirani, Damien Wen Chen, Cesare Berton, Sylvain Alexandre Marie Sudan

A water-soluble coordination cage was obtained by reaction of Pd(NO3)2 with a 1,3-di(pyridin-3-yl)benzene ligand featuring a short PEG chain. The cavity of the metal-organic cage contains one nitrate anion, which is readily replaced by chloride. The appare ...

Wiley-VCH Verlag GmbH2023

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

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

Royal Society of Chemistry2023