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Synthesis, Structure, and Redox Reactivity of Ni Complexes Bearing a Redox and Acid-Base Non-innocent Ligand with Ni, Ni, and Ni Formal Oxidation States.
J Am Chem Soc
January 2025
Department of Chemistry and Nano Science, Ewha Womans University, Seoul 03760, Korea.
A series of Ni complexes bearing a redox and acid-base noninnocent tetraamido macrocyclic ligand, H-(TAML-4) {H-(TAML-4) = 15,15-dimethyl-5,8,13,17-tetrahydro-5,8,13,17-tetraaza-dibenzo[]cyclotridecene-6,7,14,16-tetraone}, with formal oxidation states of Ni, Ni, and Ni were synthesized and characterized structurally and spectroscopically. The X-ray crystallographic analysis of the Ni complexes revealed a square planar geometry, and the [Ni(TAML-4)] complex with the formal oxidation state of Ni was characterized to be [Ni(TAML-4)] with the oxidation state of the Ni ion and the one-electron oxidized TAML-4 ligand, TAML-4. The Ni oxidation state and the TAML-4 radical cation ligand, TAML-4, were supported by X-ray absorption spectroscopy and density functional theory calculations.
View Article and Find Full Text PDFPressure-Induced Dehydration and Reversible Recrystallization of Dihydrogen-Bonded Sodium Borohydride Dihydrate NaBH·2HO.
Inorg Chem
January 2025
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577, Japan.
Sodium borohydride dihydrate (NaBH·2HO) forms through dihydrogen bonding between the hydridic hydrogen of the BH ion and the protonic hydrogen of the water molecule. High-pressure structural changes in NaBH·2HO, observed up to 11 GPa through X-ray diffraction and Raman scattering spectroscopy, were analyzed to assess the influence of dihydrogen bonds on its crystal structure. At approximately 4.
View Article and Find Full Text PDFDeciphering the Role of Second Metal in M-Ni (M = Fe, Ni, and Mn) Heterobimetallic Electrocatalysts in Controlling the HAT versus Hydride Transfer Mechanism for the Dehydrogenation of Alcohols.
Small
January 2025
Department of Chemistry, IIT Gandhinagar, Palaj, Gujarat, 382355, India.
The second 3d-transition metal incorporation in Ni-(oxy)hydroxide has a drastic effect on alkaline OER and alcohol dehydrogenation reactivity. While Mn incorporation suppresses the alkaline OER, it greatly improves the alcohol dehydrogenation reactivity. A complete reversal of reactivity is obtained when Fe is incorporated, which shows better performance for alkaline OER with poor alcohol dehydrogenation reactivity.
View Article and Find Full Text PDFFirst-Principles Study of Titanium-Doped B Cluster for High Capacity Hydrogen Storage.
Molecules
December 2024
School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, China.
The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B cluster was calculated using density functional theory computations. The results show that the TiB cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H molecule can dissociate on the TIB cluster surface to form a hydride cluster.
View Article and Find Full Text PDFEngineering LiBH-Based Materials for Advanced Hydrogen Storage: A Critical Review of Catalysis, Nanoconfinement, and Composite Design.
Molecules
December 2024
College of Materials Science and Engineering, National Engineering Research Center for Magnesium Alloys, National Innovation Center for Industry-Education Integration of Energy Storage Technology, Chongqing University, Chongqing 400044, China.
Lithium borohydride (LiBH) has emerged as a promising hydrogen storage material due to its exceptional theoretical hydrogen capacity (18.5 wt.%).
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