Concept

Ionic bonding

Related publications (433)

Finite-size corrections of defect energy levels involving ionic polarization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening ...

2020

Band alignment at beta-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations

Alfredo Pasquarello, Sai Lyu

The band alignment and the chemical bonding at the beta -Ga2O3/AlN and beta -Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models with III-O (III = Al, Ga) bonds dominating the chemical bonding at both ...

2020

Principal Descriptors of Ionic Liquid Co-catalysts for the Electrochemical Reduction of CO2

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Serhii Shyshkanov, Dmitry Vasilyev, Erfan Shirzadi

Electrochemical reduction of carbon dioxide (CO2RR) is promoted by ionic liquid (IL) co-catalysts, and several mechanisms have been proposed to explain their role. Due to the complexity of the CO2RR and the limited number of active IL co-catalysts, a conse ...

AMER CHEMICAL SOC2020

Enhancing MOF performance through the introduction of polymer guests

Wendy Lee Queen, Jordi Espin Marti, Daniel Teav Sun, Shuliang Yang, Li Peng, Mehrdad Asgari, Olga Trukhina, Ilia Kochetygov, Vikram Vinayak Karve, Anita Justin

In this contribution, recent advances in the construction of MOF-polymer composites and their corresponding applications are briefly reviewed. The appearance of such architectures is becoming prominent in recent literature, due to the fact that the union o ...

2020

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

Klaus Kern, Hagen Klauk, Uta Schlickum, Peter Wahl, Ivan Pentegov, Verena Katharina Schendel

Among the prerequisites for the progress of single-molecule-based electronic devices are a better understanding of the electronic properties at the individual molecular level and the development of methods to tune the charge transport through molecular jun ...

WILEY-V C H VERLAG GMBH2020

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Davide Toniolo

The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...

EPFL2020

Catalytic Enantioselective Synthesis and Switchable Chiroptical Property of Inherently Chiral Macrocycles

Jieping Zhu, Shuo Tong, Xianfu Zhang, Qiang Feng

We report herein a strategy to construct enantiopure inherently chiral macrocycles, ABCD-type heteracalix[4]-aromatics, through a catalytic enantioselective intramolecular C−N bond forming reaction. A chiral ligand-palladium complex was found to efficientl ...

2020

Patterns and driving forces of dimensionality-dependent charge density waves in 2H-type transition metal dichalcogenides

László Forró, Helmuth Berger

Charge density wave (CDW) is a startling quantum phenomenon, distorting a metallic lattice into an insulating state with a periodically modulated charge distribution. Astonishingly, such modulations appear in various patterns even within the same family of ...

2020

Development of a novel carboxamide-based off-on switch fluorescence sensor: Hg2+, Zn(2+)and Cd2+

Kurt Schenk

Here, the carboxamide ligandN-(thiazole-2-yl) picolinamide (L) was synthesized in an ionic liquid tetrabutylammonium bromide (TBAB) as the benign reaction medium. The sensitivity ofLtowards different metal-ions was investigated, and a comprehensive, logica ...

2020

Confinement of fluorine anions in nickel-based catalysts for greatly enhancing oxygen evolution activity

Yun Tong, Pengzuo Chen

Herein, we highlighted fluorine-anion-modification as a useful method for enhancing OER catalytic activity. Fluorine-anion-doped Ni foam exhibits an almost 10-fold enhancement in OER catalytic activity. Moreover, fluorine-anion-modification could be used a ...

ROYAL SOC CHEMISTRY2020

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.