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Group 15 elements in zero oxidation state (P, As, Sb and Bi), also called pnictogens, are rarely used in catalysis due to the difficulties associated in preparing well-structured and stable materials. Here, we report on the synthesis of…
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…
When considering the optimal molecular packing to realize charge multiplication in organic photovoltaic materials, subtle changes in intermolecular charge transfer (CT) coupling can strongly modulate singlet fission. To understand why…
The activities of the EUROfusion consortium on the development of high quality nuclear data for fusion applications include evaluations of deuteron induced reactions and related data libraries for needs of the DEMO fusion power plant and…
Ferromagnetic electrodes chemically bonded with thiol functionalized molecules can produce novel molecular spintronics devices. However, major challenges lie in developing Ferromagnetic electrodes based commercially viable device…
Novel highly active, optically-transparent electrode catalyst containing Pt, PtOx, graphene oxide and stacked graphene platelet nanofibers is developed for a cathode of Cu(II/I)-mediated dye-sensitized solar cells.
First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) in order to assess the degree to which static…
The chemical activity of ionized hydrogen describes the potency of protons in solution and is used to define the pH with wide-ranging applications in biological and materials sciences. Measuring pH with graphene field-effect transistors…
Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this…
Reactivity of the [FeO]2+ group in the abstraction of hydrogen from methane is determined by metastable oxyl state FeIII-O* causing the negative spin polarization of the methyl moiety as was shown by quantum-chemical means with the use of…
The paper describes preparation of $^6$Li-loaded liquid scintillators by methods involving direct dissolution of $^6$Li salts in the commercial diisopropylnaphthalene (DIPN) solvent, without the formation of water-in-oil emulsions. Methods…
We present a combined experimental/theoretical study of Pt$_n$/SiO$_2$ and Pt$_n$Sn$_x$/SiO$_2$ (n = 4, 7) model catalysts for the endothermic dehydrogenation of hydrocarbons, using the ethylene intermediate as a model reactant. Supported…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…
Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as…
We discovered a near room temperature lead-free relaxor-ferroelectric (Ba0.6Bi0.2Li0.2)TiO3 (BBLT) having A-site compositional disordered ABO3 perovskite structure. Microstructure-property relations revealed that the chemical…
Lithium-metal batteries employing concentrated glyme-based electrolytes and different cathode chemistries are herein evaluated in view of a safe use of the highly energetic alkali-metal anode. Indeed, diethylene-glycol dimethyl-ether…
Nitrogen doped graphene and carbon nanotubes are popularly in focus as metal-free electro-catalysts for oxygen reduction reactions (ORR) central to fuel-cells. N doped CNTs have been also reported to chemisorb mutually, promising a route to…