Mechanistic understanding of catalysis by combining mass spectrometry and computation

GJ Cheng, XM Zhong, YD Wu, X Zhang - Chemical Communications, 2019 - pubs.rsc.org
Mechanistic studies are of great importance for the understanding, optimization, and design
of chemical reactions, especially catalysis. In recent years, the combination of mass …

Organometallic gas‐phase ion chemistry and catalysis: insights into the use of metal catalysts to promote selectivity in the reactions of carboxylic acids and their …

RAJ O'Hair - Mass spectrometry reviews, 2021 - Wiley Online Library
Carboxylic acids are valuable organic substrates as they are widely available, easy to
handle, and exhibit structural and functional variety. While they are used in many standard …

Synergistic Cu2 Catalysts for Formic Acid Dehydrogenation

T Nakajima, Y Kamiryo, M Kishimoto… - Journal of the …, 2019 - ACS Publications
Hexanuclear copper hydride complexes,[Cu6 (μ3-H) 2 (meso-L 4) 3 (RNC) 4](PF6) 4 (R= t
Bu (6a), Cy (6b)), were prepared by using a new linear tetraphosphine, meso-Ph2PCH2P …

Formate dehydrogenase activity by a Cu (ii)-based molecular catalyst and deciphering the mechanism using DFT studies

A Mishra, D Srivastava, D Raj, N Patra… - Dalton Transactions, 2024 - pubs.rsc.org
Due to the requirement to establish renewable energy sources, formic acid (FA), one of the
most probable liquid organic hydrogen carriers (LOHCs), has received great attention …

Hexanuclear Copper (I) Hydride from the Reduction-Induced Decarboxylation of a Dicopper (II) Formate

J Lücken, T Auth, SI Mozzi, F Meyer - Inorganic Chemistry, 2020 - ACS Publications
Copper (I) hydride complexes represent a promising entry into formic acid dehydrogenation
catalysis. Herein we present the spontaneous decarboxylation of a μ1, 3-formate-bridged …

A dicopper platform that stabilizes the formation of pentanuclear coinage metal hydride complexes

AN Desnoyer, A Nicolay, MS Ziegler… - Angewandte Chemie …, 2020 - Wiley Online Library
Reduction of a dicopper (II) bis (hydroxide) complex with silanes in the presence of external
copper or silver cations results in the formation of multinuclear hydride clusters, which were …

Near thermal, selective liberation of hydrogen from formic acid catalysed by copper hydride ate complexes

HZ Ma, AJ Canty, AJ Richard - Dalton Transactions, 2023 - pubs.rsc.org
A near thermal two-step catalytic cycle for the selective release of hydrogen from formic acid
by mononuclear cuprate anions was revealed using multistage mass spectrometry …

Release of Formic Acid from Copper Formate: Hydride, Proton‐Coupled Electron and Hydrogen Atom Transfer All Play their Role

TF Pascher, M Ončák, C van der Linde… - …, 2019 - Wiley Online Library
Although the mechanism for the transformation of carbon dioxide to formate with copper
hydride is well understood, it is not clear how formic acid is ultimately released. Herein, we …

Liberation of carbon monoxide from formic acid mediated by molybdenum oxyanions

HZ Ma, AJ Canty, AJ Richard - Dalton Transactions, 2023 - pubs.rsc.org
Multistage mass spectrometry experiments, isotope labelling and DFT calculations were
used to explore whether selective decarbonylation of formic acid could be mediated by …

Role of Ligand in the Selective Production of Hydrogen from Formic Acid Catalysed by the Mononuclear Cationic Zinc Complexes [(L)Zn(H)]+ (L=tpy, phen, and bpy)

EL Piacentino, K Parker, TM Gilbert… - … A European Journal, 2019 - Wiley Online Library
A series of zinc‐based catalysts was evaluated for their efficiency in decomposing formic
acid into molecular hydrogen and carbon dioxide in the gas phase using quadrupole ion …