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The development of noble-metal free electrocatalysts is of high importance for clean energy conversion applications. MoS$_2$ has been considered as a promising low cost catalyst for the hydrogen evolution reaction (HER), however its…
Although rutile RuO2 has been a well-known and almost the best oxygen evolution reaction (OER) catalyst, the OER properties for the similar rutile oxide OsO2 with the same group element with Ru have been unknown, mainly due to long-standing…
Single-atom catalysts are considered as a promising method for efficient energy conversion, owing to their advantages of high atom utilization and low catalyst cost. However, finding a stable two-dimensional structure and high hydrogen…
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is…
The ability to efficiently evolve hydrogen via electrocatalysis at low overpotentials holds tremendous promise for clean energy. Hydrogen evolution reaction (HER) can be easily achieved from water if a voltage above the thermodynamic…
We investigated the impact of surface oxygen on the ion yield for He$^+$ ions scattered from different single crystalline surfaces in low-energy ion scattering. Initially clean Al(111) and Ta(111) were exposed to molecular oxygen and ion…
Electrocatalysts for bifunctional oxygen reduction (ORR) and oxygen evolution reaction (OER) are commonly studied under hydrodynamic conditions, rendering the use of binders necessary to ensure the mechanical stability of the electrode…
Renewable energy conversion and storage, and greenhouse gas emission-free technologies are within the primary tasks and challenges for the society. Hydrogen fuel, produced by alkaline water electrolysis is fulfilling all these demands,…
Transition metal oxides have generated significant interest for their potential as catalysts for the oxygen evolution reaction (OER) in alkaline environments. Iron and nickel-based perovskite oxides have proven particularly promising, with…
In this work, single crystalline $\alpha$-Fe$_2$O$_3$ nanoflakes (NFs) are formed in a highly dense array by Au seeding of a Fe substrate by a thermal oxidation technique. The NFs are conformally decorated with a thin FeOOH cocatalyst…
The morphology evolution of Si (100) surfaces under 1200 eV Ar+ ion bombardment at normal incidence with and without metal incorporation is presented. The formation of nanodot patterns is observed only when the stationary Fe concentration…
Perovskite oxynitride photocatalysts were reported by experiment to evolve small amounts of N$_2$ due to the self-oxidation of nitrogen ions by photo-generated holes. The N$_2$ evolution rate was observed to decrease with increasing…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
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…
Here we develop a class off face centred cubic structure of metallic silver nanocrystals, to enable high ORR activity process. Silver nanoparticles deposited within different carbon supports: carboxylated-graphene, SiO2-doted reduced-…
Transparent Fe1-xNixOOH overlayers (~2 nm thick) were deposited photoelectrochemically on (001) oriented heteroepitaxial Sn- and Zn-doped hematite (Fe2O3) thin film photoanodes. In both cases, the water photo-oxidation performance was…
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…