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How surface chemistry influences reactions occurring thereupon has been a long-standing question of broad scientific and technological interest for centuries. Recently, it has re-emerged as a critical question in a subdiscipline of…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…
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…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly…
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)…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
An electrocatalyst is needed to efficiently lower the reaction barriers to produce hydrogen through the H2 evolution reaction (HER). Recently, two-dimensional transition metal dichalcogenides (2D TMDs), such as the pure 2D monolayer MoTe2…
This paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from experimental studies that the alkaline…
The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
Two-dimensional transition metal-dichalcogenides are emerging as efficient and cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, only the edge sites of their trigonal prismatic phase show HER-electrocatalytic…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
By a combination of the first-principles calculations and climbing image nudged elastic band method (ciNEB) we investigate structure stabilities and hydrogen evolution reaction (HER) performance of monolayer 2H-CrS2. The results suggest the…
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…
N{\o}rskov and collaborators proposed a simple kinetic model to explain the volcano relation for the hydrogen evolution reaction on transition metal surfaces in such that $ j_0= k_0 f({\Delta}G_H)$ where j_0 is the exchange current density,…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
Harnessing natural evaporation offers a sustainable and untapped pathway for next-generation energy technologies. Here, we present a unified physical and experimental framework for evaporation-driven hydrovoltaic (EDHV) systems that…