Publications associées à Effet de paire inerte

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Yasemin Saygili, Hui-Seon Kim, Bowen Yang, Jiajia Suo

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Black phosphorus quantum dots in inorganic perovskite thin films for efficient photovoltaic application

Michael Graetzel, Shaik Mohammed Zakeeruddin, Carole Graetzel, Mingkui Wang, Tong Zhang, Qingwei Li, Han Pan, Li Guan

Black phosphorus quantum dots (BPQDs) are proposed as effective seed-like sites to modulate the nucleation and growth of CsPbI2Br perovskite crystalline thin layers, allowing an enhanced crystallization and remarkable morphological improvement. We reveal t ...

2020

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

David Lyndon Emsley, Brennan James Walder, Laura Piveteau

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

2020

Electronic Structures and Catalytic Activities of Niobium Oxides as Electrocatalysts in Liquid-Junction Photovoltaic Devices

Ulf Anders Hagfeldt, Sheng Meng, Sining Yun, Hang Liu

Two types of nanosized niobium oxides and their composites, pseudohexagonal Nb2O5 (TT-Nb2O5), monoclinic NbO2 (M-NbO2), and the coexistence of TT-Nb2O5 and M-NbO2 (TT-Nb2O5/M-NbO2), are successfully synthesized through the urea-metal chloride route, and th ...

WILEY-V C H VERLAG GMBH2019

Catalyst design for the transformation of CO2 into value-added products

Felix Daniel Bobbink

The mass-utilization of fossil resources has led to a dramatic increase in carbon dioxide (CO2) production, most of which is released directly into the Earth's atmosphere, resulting in global warming. Efforts to contain CO2 emissions and to capture, store ...

EPFL2018

van der Waals Bonded Co/h-BN Contacts to Ultrathin Black Phosphorus Devices

Ahmet Avsar, Xin Luo

Because of the chemical inertness of two dimensional (2D) hexagonal-boron nitride (h-BN), few atomic-layer hBN is often used to encapsulate air-sensitive 2D crystals such as black phosphorus (BP). However, the effects of h-BN on Schottky barrier height, do ...

Amer Chemical Soc2017

Experimental and Theoretical Studies of Low-Energy Penning Ionization of NH3, CH3F, and CHF3

Andreas Osterwalder, Justinas Jankunas

We present results from a joint theoretical and experimental study of the low-energy Penning ionization of NH3, CH3F, and CHF3 by metastable Ne(P-3(2)) and He(S-3(1)) atoms. We combine the merged neutral beams experiment, covering a range of collision ener ...

Wiley-Blackwell2016

Long-Range Bonding/Nonbonding Interactions: A Donor Acceptor Resonance Studied by Dynamic NMR

Long-range bonding interactions were evaluated using variable-temperature NMR spectroscopy and suitable 2'-CH2X-substituted phenylpyridines (X = Me, NMe2, OMe, F). It was found that the arylpyridyl rotational barriers were lower when electronegative atoms ...

Amer Chemical Soc2015

Supramolecular assemblies of organotin(IV)-diphosphoryl adducts: insights from X-rays and DFT

Kurt Schenk

Mono-, di- and tri-phenyltin(IV) adducts containing a neutral diphosphoryl ligand, Ph2P(O)OC6H4OP(O) Ph-2, were synthesized and characterized. These 2 : 1 adducts of two trans-organotin(IV) moieties and the bridging ligand all crystallize around a centre o ...

Royal Soc Chemistry2015