相关论文: Paired Ru-O-Mo ensemble for efficient and stable a…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
The present study reports the catalytic action of two-dimensional (2D) layered materials (MoS2 and WS2) for improving the de/re-hydrogenation kinetics of MgH2. The MgH2 start desorbing at 277 C with a hydrogen storage capacity of 5.95 wt%…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…
Formaldehyde (H2CO) is one of the most abundant molecules observed in the icy mantle covering interstellar grains. Studying its evolution can contribute to our understanding of the formation of complex organic molecules in various…
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…
Simultaneous catalytic hydrogen (H2) production and plastic waste degradation under light, known as photoreforming, is a novel approach to green fuel production and efficient waste management. Here, we use a high-entropy oxide (HEO), a new…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density…
Ruthenium (Ru) is a promising candidate for the next-generation of electronic interconnects due to its low resistivity, small mean free path, and superior electromigration reliability at nanometer scales. Additionally, Ru exhibits…
Oxygen evolution reaction (OER) electrolysis, as an important reaction involved in water splitting and rechargeable metal-air battery, has attracted increasing attention for clean energy generation and efficient energy storage. Nickel/iron…
The fabrication of heterogeneous photocatalysts has received increasing research interest due to their potential applications for the degradation of organic pollutants in wastewater and the evolution of carbon-free hydrogen fuel via water…
Two-dimensional transition metal dichalcogenides are among the most promising materials for water-splitting catalysts. While a variety of methods have been applied to promote the hydrogen evolution reaction on the transition metal…
Large scale implementation of electrochemical water splitting for hydrogen evolution requires cheap and efficient catalysts to replace expensive platinum. Molybdenum disulfide is one of the most promising alternative catalysts but its…
Water is a very abundant molecule in star-forming regions. Its deuterium fractionation is an important tool for understanding its formation and evolution during the star and planet formation processes. While the HDO/H$_2$O ratio has been…
2D semiconducting nanosheets of Transition Metal Dichalcogenides are attractive materials for solar energy conversion because of their unique absorption properties. Here, we propose Mo thio- and oxo-thio-complexes anchored on 2D p-WSe2…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
Metallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many experiments have been reported concerning…