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Photocatalytic hydrogen (H2) production and carbon dioxide (CO2) conversion to methane (CH4) are considered promising solutions for reducing CO2 emissions. However, the development of highly active photocatalysts is essential to efficiently…
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen evolution reaction (OER). Using first principles…
Ruthenium dioxide (RuO$_2$) thin films were synthesized by Chemical Solution Deposition (CSD) on silicon substrates using only water and acetic acid as solvents. The microstructure, phase-purity, electrical and optical properties as well as…
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…
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…
The objective of our research is to investigate the electrocatalytic properties of novel metal-free quantum dots (QDs) composed of the recently discovered 2D material penta-CN2, with the aim of replacing costly and scarce catalysts such as…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
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…
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…
Using state-of-the-art ab initio interaction-induced dipole and potential-energy surfaces for hydrogen-helium (H2-He) pairs, we compute the rototranslational collision-induced absorption coefficient at 40-400 K for frequencies covering…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
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…
Topological states of matter and their corresponding properties are classical research topics in condensed matter physics. Quite recently, the application of materials that feature these states has been extended to the field of…
The search for highly efficient and low-cost catalysts based on earth abundant elements is one of the main driving forces in organic and inorganic chemistry. Current strategies for the heterogeneous catalyst design focus on increasing the…
In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance.…
Co(II) dissolved in acetate buffer at pH 7 is found to be a good water oxidation catalyst (WOC) showing electrocatalytic water oxidation current significantly greater than Co(II) in phosphate buffer under the same conditions owing to the…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
This work presents a detailed experimental investigation of the interaction between molecular hydrogen (H$_2$) and monolayer MoS$_2$ field effect transistors (MoS$_2$ FET), aiming for sensing application. The MoS$_2$ FET exhibits a response…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…