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Publications associées (68)

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Amer Chemical Soc2024

A colloidal aqueous electrolyte modulated by oleic acid for durable zinc metal anode

Kangning Zhao, Xu Zhang, Di Yang

Continuous dendrites growth, as well as corrosion and side reactions of Zn metal anode seriously hinder the development of aqueous zinc ion batteries. To address these issues, oleic acid (OA) is dispersed into a 2 M ZnSO4 solution to form a novel colloidal ...

ELSEVIER SCIENCE SA2023

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Kevin Rossi

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

ROYAL SOC CHEMISTRY2023

A water-gating and zinc-sieving lignocellulose nanofiber separator for dendrite-free rechargeable aqueous zinc ion battery

Kangning Zhao, Zequan Li, Xu Zhang

The sustainable development of rechargeable aqueous zinc-ion batteries (RZIBs) is severely limited by the uncontrolled zinc dendritic growth and side reactions on the anode. Herein, a lignocellulose nanofiber (LCNF) separator from waste palm with dual-func ...

ELSEVIER SCIENCE SA2023

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Beatriz Bueno Mouriño, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

Electrochemically CO2 conversion using homogeneous and nanostructured heterogeneous Ru (II) electrocatalysts

Farzaneh Fadaei Tirani

The reduction of carbon dioxide to desirable products is an urgent goal in favour of the environment, the energy-cycle and mankind. We report the electrochemical reduction of CO2 to carbon monoxide by means of the ho-mogeneous electrocatalyst (1), [Ru(bpy) ...

ELSEVIER SCI LTD2022

Two-Dimensional Organic-Inorganic Heterostructure as a Multifunctional Protective Layer for High Performance Zinc Metal Anode

Kangning Zhao, Xu Zhang

Dendrite growth and side reactions of Zn metal anodes remain unresolved obstacles for practical application of aqueous Zn ion batteries. Herein, a two-dimensional (2D) organic-inorganic heterostructure with controlled thickness was constructed as a protect ...

AMER CHEMICAL SOC2022

Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis

Kevin Rossi

The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction-namely, the metal-gas, metal-liquid, and metal-support interfaces. Indeed, ...

MDPI2022

Tribocorrosion behaviour of pure titanium in bovine serum albumin solution: A multiscale study

Tribocorrosion behaviour of pure titanium in phosphate buffer saline (PBS) solution has been investigated systematically as a function of surface chemistry and bovine serum albumin (BSA) content in the solution. A ball-on-disk tribometer coupled with an el ...

ELSEVIER2020

Imaging the Heterogeneity of the Oxygen Evolution Reaction on Gold Electrodes Operando: Activity is Highly Local

Sylvie Roke, Arianna Marchioro, Igor Nahálka

Understanding the mechanism of the oxygen evolution reaction (OER), the oxidative half of electrolytic water splitting, has proven challenging. Perhaps the largest hurdle has been gaining experimental insight into the active site of the electrocatalyst use ...

2020

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