来源：ACS PublicationsWater dissociation on metal oxide surfaces is a key elementary step in heterogeneous catalysis, photocatalysis, and radiation chemistry, yet its mechanistic details on rare-earth (RE) sesquioxides remain poorly understood. Here, we investigate water dissociation on the (110) surfaces of three cubic bixbyite oxides, Sc2O3, Y2O3, and Lu2O3, using molecular dynamics combining ab initio calculations with on-the-fly machine-learning force field acceleration. By sampling 25 independent trajectories per material, we obtain an unbiased picture of the reaction landscape inaccessible ...
Release time:
2026
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08
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26
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来源：ACS PublicationsSluggish oxygen reduction reaction (ORR) kinetics limit energy conversion efficiency, driving research interest in atomic-level catalysts. This work employs density functional theory calculations to investigate the ORR activity of Fe-based light rare-earth catalysts. Six Fe–light rare-earth configurations are constructed to reveal how 4f orbitals modulate the electronic structure of the Fe sites. Gibbs free energy analyses reveal synergistic catalysis between Fe and light rare-earth elements, enabling catalysts to optimize the reaction pathway and lower energy barriers of in...
Release time:
2026
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08
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26
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来源：ACS PublicationsThe impact of the group 13 metals aluminum, gallium, and indium on isoprene polymerization was investigated for binary catalyst systems composed of the homoleptic tetramethyltrielate rare-earth-metal compounds Ln(EMe4)3 (Ln = La, Nd, Y; E = Al, Ga, In) and the alkylated metal chlorides R2ECl (E = Al, Ga, In; R = Me, Et) at varying nLn: nCl ratios. The formation of the active species is controlled by a favorable association of the precatalyst Ln(EMe4)3 with the cocatalyst R2ECl and concomitant halogenation of the rare-earth-metal center. Group 13 metal alkyl species also have...
Release time:
2026
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08
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来源：ACS PublicationsHigh-crystalline imide covalent organic frameworks (COFs) are highly desirable owing to their outstanding robust nature; however, their practical applications are hindered by the rigorous synthesis conditions, such as the use of massive toxic solvents, high reaction temperature, and long reaction time. Therefore, there is an increasing effort to develop mild synthesis conditions. We report herein a general and convenient pyrazole-flux synthesis that can lead to gram-level production of highly crystalline imide COFs in a mild manner with a short reaction time (5 h) and low re...
Release time:
2026
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