Article
Materials Science, Multidisciplinary
Hao Huan, Yang Xue, Bao Zhao, Guanyi Gao, Hairui Bao, Zhongqin Yang
Summary: Research shows that MBr2 (M = Ru, Os) monolayers are ferrovalley materials with large valley polarization up to 530 meV, and compressive strain can induce phase transitions to complete valley-polarized metals, eventually forming Chern insulators, offering a pathway for low-dissipation electronics devices.
Article
Engineering, Environmental
Hyungjoo Kim, Seungdo Yang, Yong Hyun Lim, Jeong-Myeong Ha, Do Heui Kim
Summary: The balance between metal and acid sites in the catalyst affects the reaction pathway and product distribution. Higher metal/acid ratio promotes the production of cycloalkanes, while the presence of water promotes overall HDO reaction.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Physical
Pawel Mierczynski, Bartosz Dawid, Agnieszka Mierczynska-Vasilev, Waldemar Maniukiewicz, Izabela Witonska, Krasimir Vasilev, Malgorzata I. Szynkowska-Jozwik
Summary: The main objective of this study was to investigate the physicochemical and catalytic properties of bimetallic supported catalysts in Fischer-Tropsch synthesis and the effect of noble metal addition on iron-supported catalysts. The results showed that catalysts with high specific surface area, total acidity, and reducibility exhibited the highest activity, while the Au-Fe system demonstrated high selectivity towards liquid product formation during CO hydrogenation.
CATALYSIS COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Juan L. Silva-Sanchez, Vianney Gonzalez-Lopez, Marco A. Leyva, Maria J. Rosales-Hoz
Summary: Acetylide derivatives react with dibenzothiophene to produce complexes characterized by NMR and X-ray crystal structures. The DBT and benzothiophene complexes show ligands coordinated to metal atoms in specific ways.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Elizabeth M. Bolitho, James P. C. Coverdale, Juliusz A. Wolny, Volker Schunemann, Peter J. Sadler
Summary: Transition metal ions have the ability to organize and control the steric and electronic effects of a substrate in the active site of a catalyst. By using half-sandwich Ru(ii) and Os(ii) sulfonyldiamine 16-electron active catalysts, we successfully achieved the asymmetric transfer hydrogenation of aromatic ketones to chiral alcohols. Our calculations demonstrate the influence of chiral centers, axial chirality, and metal center chirality on the mechanism. We also observed a new phenomenon where a change in metal chirality of the hydride intermediate switches the coordination of the p-cymene ligand from eta(6) to eta(2). The step-wise mechanism involving substrate docking, hydride transfer, and protonation is suggested by the calculations.
FARADAY DISCUSSIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Katherine Paredes-Gil, Esperanza Galarza, Jose Y. Aguilar-Hurtado, Eduardo Solis-Cespedes, Dayan Paez-Hernandez
Summary: In this study, the stability, electronic structure, and thermodynamic properties of intermediates [M-3(CO)(11)] and [M-3(CO)(10)] in the synthesis of [M-3(2,3-bpp)(CO)(10)] (M=Ru and Os) were investigated using DFT. The analysis of CO binding energy revealed that compounds [M-3(CO)(10)(mu-CO)], [Ru-3(CO)(8)(mu-CO)(2)], and [Os-3(CO)(6)(mu(3)-CO)(2)(mu-CO)(2)] are the most stable due to the presence of bridge carbonyls, favoring a covalent interaction. The most significant contribution was the sigma donation from the carbonyl to the metal d orbital. Spectroscopic and computational studies indicated good agreement between [Ru-3(2,3-bpp)(CO)(10)] and the osmium analogue. The determinant step in the formation of [M-3(2,3-bpp)(CO)(10)] was found to be the dissociation of a second axial CO into [M-3(CO)(10)(mu-CO)], and the unsaturated metal carbonyl intermediates exerted thermodynamic and kinetic control due to orbital reorganization.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Benjamin Scheibe, Antti J. Karttunen, Florian Weigend, Florian Kraus
Summary: A photochemical route was used to synthesize salts consisting of [ClOF2](+) cations and [MF6](-) anions (M=V, Nb, Ta, Ru, Os, Ir, P, Sb). The compounds were characterized using single-crystal X-ray diffraction and Raman spectroscopy, revealing similar crystal structures for some compounds. Quantum-chemical calculations were able to reproduce the experimental Raman spectra, showing that the secondary Cl...F interactions are ionic in nature. However, the calculations failed to explain the increases in Cl-O bond lengths with increasing effective ionic radius of M in [MF6](-) and the Cl-O Raman shifts did not always follow this trend.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Ommolbanin Alizadeh Sahraei, Alex Desgagnes, Faical Larachi, Maria C. Iliuta
Summary: The study found that 5% Ni-UGSO exhibited excellent stability and high performance in glycerol steam reforming for hydrogen production, surpassing even noble metal-based catalysts such as 1% Rh-UGSO and 1% Ru-UGSO. The synergistic cooperation between incorporated metals and Fe/Mg containing species within UGSO played a key role in activating glycerol and water.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Dandan Chen, Yingying Cao, Li-Long Zhang, Hu Li
Summary: The study investigated the cycloaddition of 1,3-butadiene and ethylene on polyoxometalates supported single-atom catalysts using DFT-M06l calculations, revealing the variations of adsorption energies, activation barriers, etc. with temperature changes.
