Related papers: Directing the Electrode-Electrolyte Interface Towa…
Hybrid power plants comprising renewable power sources and electrolyzers are envisioned to play a key role in accelerating the transition towards decarbonization. It is common in the current literature to use simplified operational models…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N$_{4}$-C (TM = Fe and Co), using the effective screening medium method combined with the…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Organic electrochemical transistors offer powerful functionalities for biosensors and neuroinspired electronics, with still much to understand on the time dependent behavior of this electrochemical device. Here, we report on distributed…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
Application of graphene-type materials in electrocatalysis is a topic of growing scientific and technological interest. A tremendous amount of research has been carried out in the field of oxygen electroreduction, particularly with respect…
Catalysis is indispensable to chemical processes and relevant to many aspects of modern life. Owing to the intriguing electronic structures and good ionic properties, multivalent transition metal oxides have attracted attention as key…
This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER).…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
This work presents experimental and theoretical analyses of electrokinetic flow in microchannels with glass and silica surfaces across a broad range of electrolyte concentrations (0.01 to 100 mM). We demonstrate simple but effective…
Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and abiological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force…
The performance of solution-processed organic light emitting diodes (OLEDs) is often limited by non-uniform contacts. In this work, we introduce Ni-containing solution-processed metal oxide (MO) interfacial layers inserted between indium…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
We report here on a novel and facile techniques for the synthesis nanocomposite based on stable bimetallic catalyst containing iridium and gold nanoparticles electrodeposited on chemically reduced graphene oxide (rGO) sheet admixed with…
We propose a framework to study the spatio-temporal evolution of liquid-liquid phase separation of weak polyelectrolytes in ionic solutions. Unlike strong polyelectrolytes, which carry a fixed charge, the charge state of weak…