Related papers: OH$^-$-Enhanced Alkaline Hydrogen Evolution Reacti…
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,…
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…
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative to the bulk phase. Here, we provide a…
Synthesis of monolayer MoS2 is essential for fulfilling the potential of MoS2 in catalysis, optoelectronics and valleytronics, etc. Herein, we report for the first time the scalable growth of high quality, domain size tunable (edge length…
Investigation of phosphate species adsorption/desorption processes was performed on Ag(100) and Ag(111) electrodes in H$_{3}$PO$_{4}$, KH$_{2}$PO$_{4}$ and K$_{3}$PO$_{4}$ solutions by Current-Potential ($j-V$) profiles and Electrochemical…
The design of efficient and cost-effective catalysts for the hydrogen evolution reaction (HER) is the key for molecular hydrogen (H2) production from electrochemical water splitting. Transition metal dichalcogenides (MX2), most notably…
The reaction dynamics for the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
Molybdenum disulfide (MoS2) has emerged as a promising, cost-effective catalyst for hydrogen production via water splitting. We investigate the structural and electrocatalytic properties of MoS2 thin films deposited on different substrates…
Hydrogen evolution reaction (HER) has emerged as a promising technique for the production of clean and sustainable energy. In recent years, researchers have been exploring various materials for efficient HER activity. In this study, we…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
Recently, the development of efficient and non-noble metal electrocatalysts with excellent durability for the hydrogen evolution reaction (HER) has attracted increasing attention. The exotic and robust metallic surface states of topological…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Atomic oxygen in its first excited singlet state, O(1 D), is an important species in the photochemistry of several planetary atmospheres and has been predicted to be a potentially important reactive species on interstellar ices. Here, we…
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 halide anions present in the electrolyte gradually improves the Faradaic efficiencies (FEs) of the multi-hydrocarbon (C2+) products for the electrochemical reduction of CO2 over copper (Cu) catalysts in the order of F- < Cl- < Br- < I-.…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
The transition to a green hydrogen economy demands robust, scalable, and sustainable anodes for alkaline water electrolysis operating at industrial current densities (>1 A/cm2). However, achieving high activity and long-term stability under…