Related papers: Enhancing Oxygen Reduction Reaction on Pt-Based El…
A simple method for the preparation of PdCo@Pd core-shell nanoparticles supported on carbon has been developed using an adsorbate-induced surface segregation effect. The stability and electrocatalytic activity for the oxygen reduction of…
We report here results of our density functional theory based computational studies of the electronic structure of the Pd-Co alloy electrocatalysts and energetics of the oxygen reduction reaction (ORR) on their surfaces. The calculations…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying,…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
The kinetics of the oxygen reduction reaction (ORR) on the practical air cathode in a Lithium air cell, which is conventionally composed of porous carbon with or without catalysts supported on it, was investigated. The mechanism and…
Developing efficient electrocatalysts for CO$_2$ reduction into value-added products is crucial for the green economy. Inspired by the recent synthesis of Biphenylene (BPH), we have systematically investigated pristine, defective, and…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
The oxygen off-stoichiometry plays a pivotal role for the physical properties of superconducting oxides. Yet, there is a lack of knowledge on the fundamental processes of oxygen incorporation and correlated phenomena during oxygen post…
The oxygen reduction reaction (ORR) plays a pivotal role in clean energy generation and sustainable chemical production, particularly in the synthesis of hydrogen peroxide (H\textsubscript{2}O\textsubscript{2}). In this study,…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
The effect of elastic strain on catalytic activity of platinum (Pt) towards oxygen reduction reaction (ORR) is investigated through de-alloyed Pt-Cu thin films; stress evolution in the de-alloyed layer and the mass of the Cu removed are…
Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…
I present here the results of the first principles studies of the adsorption energetics of the intermediates of the oxygen electro-reduction reaction (ORR) on the Se modified Ru(0001) surface. The calculations were performed for the 1/3 ML…
Industrial scale NH3 production is mainly produced by the Haber Bosch process, but it suffers from intensive energy consumption with serious CO2 emission. Electrochemical N2 reduction reaction (NRR) is now used for energy-saving NH3…