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Plasma-Derived Atomic Hydrogen Enables Eley-Rideal-Type CO Methanation at Low Temperatures.
JACS Au
January 2025
Department of Mechanical Engineering, Tokyo Institute of Technology, Tokyo 152-8550, Japan.
Activating H molecules into atomic hydrogen and utilizing their intrinsic chemical reactivity are important processes in catalytic hydrogenation. Here, we have developed a plasma-catalyst combined system that directly provides atomic hydrogen from the gas phase to the catalytic reaction to utilize the high energy and translational freedom of atomic hydrogen. In this system, we show that the temperature of CO methanation over Ni/AlO can be dramatically lower compared to thermal catalysis.
View Article and Find Full Text PDFTransient methods for understanding the properties of strongly oxidizing radicals.
Chem Commun (Camb)
January 2025
Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973-5000, USA.
This review discusses the properties of strongly oxidizing radicals in organic and aqueous media and highlights the challenges in obtaining accurate values of their reduction potentials. Transient redox equilibrium methods based on the use of strong photooxidants or initiated by pulse radiolysis are shown to provide versatile approaches for decoupling electron transfer reactions from follow-up reactivity of unstable radical species, resulting in accurate values of reduction potentials of very positive couples, including some solvent radical cations. We also show that correlations of reduction potentials with Hammett ∑+p parameters, as well as gas phase ionization potentials, can be used to estimate the redox properties of unknown couples within a homologous series of compounds.
View Article and Find Full Text PDFGas-phase and water-mediated mechanisms for the OCS + OH reaction.
Phys Chem Chem Phys
January 2025
Departamento de Físico-Química, Instituto de Química - Universidade Federal da Bahia, Rua Barão de Jeremoabo, 147, Salvador, Bahia, 40170-115, Brazil.
We report a computational study of the gas-phase and water-mediated mechanisms for the oxidation of carbonyl sulfide (OCS) by the hydroxyl radical. To achieve reliable results, we employ a dual-level strategy within interpolated single-point energies (VTST-ISPE) at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. In the gas-phase mechanism, we have determined the rate constants by kinetic Monte Carlo simulation in the interval of temperatures of 250-550 K.
View Article and Find Full Text PDFO-H/N-H bond dissociation energies in 1,4-hydroquinone, 4-hydroxydiphenylamine, N,N'-diphenyl-1,4-phenylenediamine, and their phenoxyl and aminyl radicals.
J Mol Graph Model
January 2025
Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences, 1 Academician Semenov Avenue, 142432, Chernogolovka, Russian Federation.
Gas phase bond dissociation energies (BDE) O-H/N-H in hydroquinone (HQ), 4-aminophenol (AP), 1,4-phenylenediamine (PDA), 4-hydroxydiphenylamine (HDPA), N,N'-diphenyl-1,4-phenylenediamine (DPPDA) as well as in their phenoxyl/aminyl radicals have been determined using a combined technique of quantum chemical calculation. The technique included a series of DFT (PBE1PBE, TPSSTPSS, M06-2X), ab initio (DLPNO-CCSD(T)) methods with valence 3ξ-basis sets, composite methods of Gaussian family (G4) and Weizmann theory with ab initio Brueckner Doubles (W1BD), as well as reference reactions of different levels of structural similarity. W1BD method was used in combination with isodesmic reactions for BDE estimation (kJ∙mol) of compounds with the only aromatic fragment: BDE = 352.
View Article and Find Full Text PDFFlame retardancy and durability of cotton fabric modified with high-efficiency diboraspiro rings groups flame retardant.
Int J Biol Macromol
January 2025
College of Chemistry and Chemical Engineering, Qingdao University, Qingdao 266071, PR China. Electronic address:
The synthesis of highly efficient and environmentally friendly flame retardants through the synergistic interaction of boron, phosphorus and nitrogen is becoming a new research direction. In this study, N-DBSPA, a flame retardant with high flame retardancy, high thermal stability and high efficiency, was prepared by the reaction between pentaerythritol borate and amino trimethylene phosphate, and the limiting oxygen index (LOI) of the modified cotton fabric increased from 18 % to 44.7 % at a weight gain (WG) of 20.
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