Publications associées à Xile Hu

Publications associées (29)

Investigation of nickel iron layered double hydroxide for water oxidation in different pH electrolytes

Nickel iron layered double hydroxide (NiFe LDH) is one of the best oxygen evolution reaction (OER) catalysts in alkaline electrolytes. However, it performs poorly in neutral electrolytes, and the detailed mechanism is still unclear. Herein, we introduce el ...

ELSEVIER2023

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Mitigating Ion Migration with an Ultrathin Self-Assembled Ionic Insulating Layer Affords Efficient and Stable Wide-Bandgap Inverted Perovskite Solar Cells

Paul Joseph Dyson, Yanyan Fang

Wide-bandgap perovskite solar cells (PSCs) are attracting increasing attention because they play an irreplaceable role in tandem solar cells. Nevertheless, wide-bandgap PSCs suffer large open-circuit voltage (V-OC) loss and instability due to photoinduced ...

WILEY-V C H VERLAG GMBH2023

Stability and Reactivity of a Polyoxymethylene Dimethyl Ether over Typical Catalysts for Diesel Emission Control (vol 15, pg 848, 2022)

Oliver Kröcher, Davide Ferri

SPRINGER/PLENUM PUBLISHERS2023

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

Ultrafast Energy Transfer from Photoexcited Tryptophan to the Haem in Cytochrome c

Majed Chergui, Giulia Fulvia Mancini, Oliviero Cannelli, Dominik Kinschel, Camila Bacellar Cases Da Silveira, Jérémy Raymond Jean Maurice Rouxel, Yang Zhao, Rebecca Ann Ingle

: We report femtosecond Fe K-edge absorption (XAS) and nonresonant X-ray emission (XES) spectra of ferric cytochrome C (Cyt c) upon excitation of the haem (>300 nm) or mixed excitation of the haem and tryptophan (

2023

An experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction with implications for the photochemical models of Titan

Adriana Caracciolo

We report on a combined experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction, which is of relevance in the aromatic chemistry of the atmosphere of Titan. Experimentally, the reaction was studied (i) under single-collision cond ...

ROYAL SOC CHEMISTRY2023

Ion Selective and Water Resistant Cellulose Nanofiber/MXene Membrane Enabled Cycling Zn Anode at High Currents

Kangning Zhao

Aqueous rechargeable zinc ion batteries (ZIBs) are regarded as a promising candidates for next-generation energy storage devices but strongly hindered by the limited utilization of the zinc metal anode (below 5%) due to the active water/anion corrosion. He ...

WILEY-V C H VERLAG GMBH2023

The Three-Phase Contact Potential Difference Modulates the Water Surface Charge

Aleksandra Radenovic, Andrei Kiselev, Vasily Artemov

The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

AMER CHEMICAL SOC2023

Local Temperature Increments and Induced Cell Death in Intracellular Magnetic Hyperthermia

Débora Bonvin

The generation of temperature gradients on nanoparticles heated externally by a magnetic field is crucially important in magnetic hyperthermia therapy. But the intrinsic low heat i n g power of magnetic nanoparticles, at the conditions allowed for human us ...

AMER CHEMICAL SOC2023

Interfacial engineering from material to solvent: A mechanistic understanding on stabilizing alpha-formamidinium lead triiodide perovskite photovoltaics

Michael Graetzel, Ulf Anders Hagfeldt, Bowen Yang, Jiajia Suo, Jaeki Jeong

Formamidinium lead triiodide (FAPbI3) has recently been considered as the most promising candidate to achieve highly efficient perovskite solar cells (PSCs). Excitingly, the state-of-the-art highest efficiency of FAPbI3 based PSCs have reached over 25%. Ho ...

Elsevier2022

Wearable High-Density MXene-Bioelectronics for Neuromuscular Diagnostics, Rehabilitation, and Assistive Technologies

Silvestro Micera

High-density surface electromyography (HDsEMG) allows noninvasive muscle monitoring and disease diagnosis. Clinical translation of current HDsEMG technologies is hampered by cost, limited scalability, low usability, and minimal spatial coverage. Here, this ...

WILEY-V C H VERLAG GMBH2022

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

High-Performance Flexible All-Perovskite Tandem Solar Cells with Reduced V-OC-Deficit in Wide-Bandgap Subcell

Quentin Thomas Jeangros, Fan Fu, Xin Yu Chin

Among various types of perovskite-based tandem solar cells (TSCs), all-perovskite TSCs are of particular attractiveness for building- and vehicle-integrated photovoltaics, or space energy areas as they can be fabricated on flexible and lightweight substrat ...

WILEY-V C H VERLAG GMBH2022

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

A multiple time step algorithm for trajectory surface hopping simulations

Ursula Röthlisberger, François Louis Mouvet, Pablo Jonas Baudin

A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born-Oppenheimer molecular dynamics presented in the work ...

AIP Publishing2022

Aging of industrial Fe-zeolite based catalysts for nitrous oxide abatement in nitric acid production plants

Oliver Kröcher, Davide Ferri, Filippo Buttignol, Pierdomenico Biasi

The influence of hydrothermal aging on the structural and catalytic properties of two commercial Fe-exchanged zeolite catalysts (Fe-FER and Fe-ZSM-5) in the extruded form employed for the removal of N2O from the exhaust of nitric acid production plants has ...

ROYAL SOC CHEMISTRY2022

Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions

Mária Lbadaoui-Darvas

The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...

AMER CHEMICAL SOC2022

Imaging Nonradiative Point Defects Buried in Quantum Wells Using Cathodoluminescence

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Duncan Thomas Lindsay Alexander, Wei Liu, Wei Liu, Thomas Fjord Kjaersgaard Weatherley

Crystallographic point defects (PDs) can dramatically decrease the efficiency of optoelectronic semiconductor devices, many of which are based on quantum well (QW) heterostructures. However, spatially resolving individual nonradiative PDs buried in such QW ...

AMER CHEMICAL SOC2021

2020 JCP Emerging Investigator Special Collection

Michele Ceriotti

AIP Publishing2021