Migration Mechanism of the B−H Activation of Carboranes

Abstract

Density functional theory was used to investigate the possible migration mechanism of the BÀ H activation on carboranes. The effects of inducing groups, mediating atoms and ligands were clarified, and the specific reaction process and driving force of transition metal migration in carboranes were explored. The study of thermodynamics, dynamics, wave function analysis and bond order showed that hydrogen atoms and ligands had remarkable effects on metal migration in carboranes. Results indicated that the transition metal complexes can migrate between B/B or C/B mediated by H-atom, which contributes to the regioselective BÀ H activation of carboranes.

Metal‐Organic Assembly Strategy for the Synthesis of Layered Metal Chalcogenide Anodes for Na+/K+‐Ion Batteries

“…Thus, it is still necessary to explore new effective electrolyte systems to balance the ICE and the chemical stability. Although many researchers have tried to confirm the sodium and potassium storage mechanisms of the MX anodes, there are still controversies, and mainly focused on two viewpoints, which may be related to the design of the electrode materials and the influence of electrolyte. Taking the sodium storage mechanism of MoSe 2 as an example, one is that the initial state of MoSe 2 can be restored at full charging state after the insertion and conversion reaction, [159] and the other is that MoSe 2 cannot be fully recovered, in which Mo as the discharge product will not participate in the reaction, but Se and Na 2 Se are reacted in the subsequent cycles [194,195] . Moreover, with the assistance of DFT calculations, in situ Raman spectra and ex situ X‐ray absorption spectroscopy (XAS) analysis, Xu et al.…”

“…Taking the sodium storage mechanism of MoSe 2 as an example, one is that the initial state of MoSe 2 can be restored at full charging state after the insertion and conversion reaction, [159] and the other is that MoSe 2 cannot be fully recovered, in which Mo as the discharge product will not participate in the reaction, but Se and Na 2 Se are reacted in the subsequent cycles. [194,195] Moreover, with the assistance of DFT calculations, in situ Raman spectra and ex situ X-ray absorption spectroscopy (XAS) analysis, Xu et al confirmed that the reversibility of the potassium storage of MoSe 2 depended on the electrode design. [196] Generally, the conversion process would cause serious structural dissociation.…”

1T–2H MoSe2/N-doped rGO composites as anodes for high performance lithium-ion batteries

“…[27][28][29] Graphene can be used as the substrate and backbone for the growth of MoSe 2 , to support the entire structure containing other active materials. 30,31 Graphene can effectively inhibit the stacking problem and prevent the collapse and aggregation of active materials in the application process, thus, improving the electron and ion transfer rates. Among the graphene-based electrode materials, hierarchical nanostructures have attracted significant attention, as they synergistically enhance the advantages of graphene and nanoscale building blocks.…”