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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…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
TMDs are a new family of 2D materials with features that make them appealing for potential applications in nanomaterials science and engineering. Although, the edges of the 2D TMDs show excellent electrocatalytic performance, their basal…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Hydrogen peroxide (H2O2) stands as one of the foremost utilized oxidizing agents in modern times. The established method for its production involves the intricate and costly anthraquinone process. However, a promising alternative pathway is…
Active and reliable electrocatalysts are fundamental to renewable energy technologies. PdCoO2 has recently been recognized as a promising catalyst template for the hydrogen evolution reaction (HER) in acidic media thanks to the formation of…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Recently, 2D JTMDs with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybrid dispersion-corrected Density Functional Theory (DFT-D)…
Molecular hydrogen (H$_2$) production by electrochemical hydrogen evolution reaction (HER) is being actively explored for non-precious-metal based electrocatalysts that are earth-abundant and low cost like MoS$_2$. Although it is…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
Despite the mounting evidence proving that the air-water interface or the microdroplet geometry has nothing to do with the spontaneous formation of hydrogen peroxide (H2O2), the myth persists. Three recent studies by George and co-workers…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
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…
Now-a-days, the development of clean and green energy sources is the prior interest of research due to increasing global energy demand and extensive usage of fossil fuels that create pollutants. Hydrogen has the highest energy density by…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
Until now, the fabrication of electrocatalysts to guarantee long life of fuel cells and low consumption of noble metals remains a major challenge. The electrocatalysts based on metals or metal oxides which are used today are limited by the…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…