Rising stars in carbon capture, utilization and storage: 2022
Published in Frontiers in Energy Research
Rising stars in carbon capture, utilization and storage: 2022
Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study
The adsorption of crotonaldehyde on Cu-Pt alloy surfaces was characterized by density functional theory (DFT). Two surfaces were considered: Cu2Pt/Cu(111) and Cu3Pt/Cu(111). It was determined that the presence of Pt on the surface, even when isolated as single atoms fully surrounded by Cu, provides additional stability for the adsorbates, increasin...
An Innovative Structural Rearrangement in Imine Palladacycle Metaloligand Chemistry: From Single-Nuclear to Double-Nucle...
Treatment of the double nuclear complex 1a, di-μ-cloro-bis[N-(4-formylbenzylidene)cyclohexylaminato-C6, N]dipalladium, with Ph2PCH2CH2)2PPh (triphos) and NH4PF6 gave the single nuclear species 2a, 1-N-(cyclohexylamine)-4-N-(formyl)palladium(triphos)(hexafluorophasphate). Reaction of 2a with Ph2PCH2CH2NH2 in refluxing chloroform via a condensation r...
The electronic structure of genome editors from the first principles
Published in Electronic Structure
Ab-initio molecular dynamics enables following the dynamics of biological systems from the first principles, describing the electronic structure and offering the opportunity to “watch” the evolution of biochemical processes with unique resolution, beyond the capabilities of state-of-the-art experimental techniques. This article reports the role of ...
Hierarchical Porous Monoliths of Steel with Self-Reinforcing Adaptive Properties.
Published in Advanced materials (Deerfield Beach, Fla.)
Porous structures offer an attractive approach to reduce the amount of natural resources used while maintaining relatively high mechanical efficiency. However, for some applications the drop in mechanical properties resulting from the introduction of porosity is too high, which has limited the broader utilization of porous materials in industry. He...
Cation Vacancies in Feroxyhyte Nanosheets toward Fast Kinetics in Lithium–Sulfur Batteries
Lithium–sulfur batteries have attracted extensive attention owing to their environmental friendliness, abundant reserves, high specific discharge capacity, and energy density. The shuttling effect and sluggish redox reactions confine the practical application of Li–S batteries. Exploring the new catalyst activation principle plays a key role in res...
Ionic Liquids: Advances and Applications in Phase Transfer Catalysis
Ionic liquids are a family of liquids that are composed entirely of ions and usually have melting points lower than 100 °C. Extensive research, along with the ever-growing interest of the scientific community, allowed for the development of a multitude of ionic liquids with low melting points. Such compounds are considered neoteric materials as wel...
Sulfation of Birch Wood Microcrystalline Cellulose with Sulfamic Acid Using Ion-Exchange Resins as Catalysts
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Cellulose sulfates are important biologically active substances with a wide range of useful properties. The development of new methods for the production of cellulose sulfates is an urgent task. In this work, we investigated ion-exchange resins as catalysts for the sulfation of cellulose with sulfamic acid. It has been shown that water-insoluble su...
The Production of Isophorone
Isophorone is a technically important compound used as a high-boiling-point solvent for coatings, adhesives, etc., and it is used as a starting material for various valuable compounds, including isophorone diisocyanate, a precursor for polyurethanes. For over 80 years, isophorone has been synthesized via base-catalyzed self-condensation of acetone....
Initial Steps in the Reaction of H2O2 with Fe2+ and Fe3+ Ions: Inconsistency in the Free Radical Theory
Consideration of the changes in free energy shows that the assumed initial steps in reactions of H2O2 with Fe2+ and Fe3+ in the free radical theory are not consistent. The free radical theory is unable to account for the Fe3+-initiated decomposition of H2O2 or for oxidations by it. In reactions with Fe2+ ions at high [H2O2], where O2 evolution reac...
