Publication

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Publications associées (31)

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Harald Brune, Hao Yin, Wei Fang

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Paolo Costa, Federico De Biasi

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Wiley-VCH Verlag2024

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux, Arslan Mazitov

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

Thermoelectric power of overdoped Tl2201 crystals: charge density waves and T1 and T2 resistivities

Matthias Carsten Putzke

We report measurements of the in-plane thermoelectric power (TEP) for an overdoped (OD) crystal of the single layer cuprate superconductor Tl2Ba2CuO6+x (Tl2201) at several hole concentrations (p), from 300 or 400 K to below the superconducting transition t ...

Iop Publishing Ltd2024

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Mathieu Soutrenon, Mehrdad Asgari, Wendy Lee Queen, Vikram Vinayak Karve, Alexandre Mabillard, Jordi Espin Marti

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

Iop Publishing Ltd2024

Polarization-enhanced GaN Schottky barrier diodes: Ultra-thin InGaN for high breakdown voltage and low Ron

Elison de Nazareth Matioli, Alessandro Floriduz, Zheng Hao

In this work, we present a concept that leverages the strong piezoelectric polarization field in InGaN, which counteracts the external electric field at reverse bias. We show that despite the smaller InGaN band-gap and lower critical electric field, its st ...

2024

Chalcogen bonding catalysis

Jieping Zhu

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

Royal Society of Chemistry2024

Solvent- and catalyst-free reduction of CO2 with ammonia borane

Andreas Züttel, Youngdon Ko, Liping Zhong

Ammonia borane (AB) has been extensively studied as a solid-state hydrogen storage material. On the other hand, its reactivity with CO2 is still unclear, especially in the solid state. By carefully controlling the CO2 pressure and temperature, AB efficient ...

Royal Soc Chemistry2024

In Situ Synthesis of CuxO/N Doped Graphdiyne with Pyridine N Configuration for Ammonia Production via Nitrate Reduction

Sophia Haussener, Roberto Valenza, Jian Li

Electroreduction of nitrate to ammonia provides an interesting pathway for wastewater treatment and valorization. Cu-based catalysts are active for the conversion of NO3− to NO2− but suffer from an inefficient hydrogenation process of NO2−. Herein, CuxO/N- ...

2024

Phase-stable indium sulfide achieves an energy conversion efficiency of 14.3% for solar-assisted carbon dioxide reduction to formate

Michael Graetzel, Jingshan Luo, Xiaoyu Zhang, Jing Gao, Qixing Zhang, Jun Li

Tremendous efforts have been made in developing highly selective catalysts for electrochemical CO 2 conversion to formate. However, the rapid deactivation resulting from structural reconstruction and phase transition poses considerable challenges to the sy ...

Cell Press2024