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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 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,…
Supercapacitors or ultracapacitors are promising for efficient energy storage applications, owing to their high power density, high charge-discharge rates, and long cycle life performance. To achieve this goal, a large specific surface…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…
Silver-iron carbon nitride has been obtained by pyrolysis (under inert atmosphere) of silver hexacyanoferrate(II), precipitated on graphene nanoplatelets, and examined as electrocatalyst for oxygen reduction reaction in alkaline media in…
Janus type Water-Splitting Catalysts have attracted highest attention as a tool of choice for solar to fuel conversion. AISI Ni 42 steel was upon harsh anodization converted in a bifunctional electrocatalyst. Oxygen evolution reaction-…
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen gas release during electrochemical cycling. While such…
Hydrogen has been identified as a clean, zero carbon, sustainable, and promising energy source for the future, and electrochemical water splitting for hydrogen production is an emission-free, efficient energy conversion technology. A major…
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.…
Two-dimensional (2D) heterostructuring is a versatile methodology for designing nanoarchitecture catalytic systems that allow for reconstruction and modulation of interfaces and electronic structures. However, catalysts with such structures…
The discovery of superconductivity in bulk Ruddlesden-Popper La$_3$Ni$_2$O$_7$(LNO327) under high hydrostatic pressure has redefined the recent experimental consensus that nickelate superconductivity is restricted to systems with a $3d^9$…
Transition metal chalcogenide tin sulfide (SnS) films as alternative noncontact alignment layer for liquid crystals, have been demonstrated and investigated. The SnS has an anisotropic atomic chain structure similar to black Phosphorous…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
La$_2$NiO$_4$ is a very promising cathode material for intermediate and low temperature solid oxide cell applications, due to its good electronic and ionic conductivity, together with its high oxygen exchange activity with a low activation…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…
Large scale production of hydrogen by electrochemical water splitting is considered as a promising technology to address critical energy challenges caused by the extensive use of fossil fuels. Although nonprecious nickel-based catalysts…
We investigate the structural and electronic conditions conducive to superconductivity in layered nickelates using density functional theory with Hubbard corrections (DFT+$U$). For both the bilayer and 1-3 polymorphs of La$_3$Ni$_2$O$_7$,…
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…