Browsing School of Chemistry by Author "Garcia Melchor, Max"
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Cobalt-catalyzed ammonia borane dehydrogenation: Mechanistic insight and isolation of a cobalt hydride-amidoborane complex
Garcia Melchor, Max (2020)A Co(I) complex featuring the electron-rich monoanionic bis(carbene) aryl pincer ligand (MesCCC) (MesCCC = bis(2,4,6-trimethylphenyl-benzimidazol-2-ylidene)phenyl), (MesCCC)Co-py (1), was found to catalytically dehydrogenate ... -
Computational modelling of water oxidation catalysts
Garcia Melchor, Max; Schmitt, Wolfgang (2018)In this opinion, we review the state-of-the-art in the modelling of the water oxidation reaction catalysed by homogeneous and heterogeneous systems. We start by introducing the potential and current limitations in the ... -
Computationally probing the performance of hybrid, heterogeneous and homogeneous Ir-based catalysts for water oxidation
Garcia Melchor, Max (2016)An attractive strategy to improve the performance of water oxidation catalysts would be to anchor a homogeneous molecular catalyst on a heterogeneous solid surface to create a hybrid catalyst. The idea of this combined ... -
Copper silver thin films with metastable miscibility for oxygen reduction electrocatalysis in alkaline electrolytes
Garcia Melchor, Max (2018)Increasing the activity of Ag-based catalysts for the oxygen reduction reaction (ORR) is important for improving the performance and economic outlook of alkaline-based fuel cell and metal–air battery technologies. In this ... -
Discerning activity and inactivity in earth-abundant molecular oxygen evolution catalysts
Garcia Melchor, Max (2020)Most computational studies on the oxygen evolution reaction (OER) focus on systems which are known to catalyze this process experimentally. This work computationally examines a number of earth‐abundant metal (M=Mn, Fe, Co, ... -
Dramatic mechanistic switch in Sn/AuI group exchanges: Transmetalation vs. oxidative addition
Garcia Melchor, Max (2016)The mechanism of Ph/X exchange in reactions involving SnPh(n)Bu3 and [AuXL] complexes switches dramatically from the usual concerted mechanism involving Ar/X mixed bridges when X = Cl, to an unexpected oxidative ... -
Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands
Garcia Melchor, Max (2017)Transition metal oxides show great promise as Earth-abundant catalysts for the oxygen evolution reaction in electrochemical water splitting. However, progress in the development of highly active oxide nanostructures is ... -
Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots
Garcia Melchor, Max; Gounko, Iouri (2019)Chiroptically active fluorescent semiconductor nanocrystals, quantum dots (QDs), are of high interest from a theoretical and technological point of view, because they are promising candidates for a range of potential ... -
Equilibrium oxygen redox capacity of ultrathin CeO2-x depends non-monotonically on large biaxial strain
Garcia Melchor, Max (2017)Elastic strain is being increasingly employed to enhance the catalytic properties of mixed ion–electron conducting oxides. However, its effect on oxygen storage capacity is not well established. Here, we fabricate ... -
Experimental and computational study of dopamine as an electrochemical probe of the surface nanostructure of graphitized N-doped carbon
Perova, Tatiana; Colavita, Paula; Garcia Melchor, Max (2018)N-doped carbon nanomaterials have received increased attention from electrochemists because of their applications in the metal-free electrocatalysis of important redox processes. In this work, a series of graphitized undoped ... -
Gold-supported cerium-doped NiOx catalysts for water oxidation
Garcia Melchor, Max (2016)The development of high-performance catalysts for the oxygen evolution reaction (OER) is paramount for cost-effective conversion of renewable electricity to fuels and chemicals. Here we report the significant enhancement ... -
Hidden aryl-exchange processes in stable 16e RhIII [RhCp*Ar2] complexes, and their unexpected transmetalation mechanism
Garcia Melchor, Max (2018)Experiments mixing the stable 16e 5-coordinate complexes [RhCp∗Ar2] (Cp∗ = C5Me5; Ar = C6F5, C6F3Cl2-3,5) uncover fast aryl transmetalations. Unexpectedly, as supported computationally, these exchanges are not spontaneous, ... -
Homogeneously dispersed multimetal oxygen-evolving catalysts
Garcia Melchor, Max (2016)Earth-abundant first-row (3d) transition-metal-based catalysts have been developed for the oxygen-evolution reaction (OER); however, they operate at overpotentials significantly above thermodynamic requirements. Density ... -
Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2
Garcia Melchor, Max (2014)Mechanisms for H2 dissociation on metal oxides have been typically inferred from the infrared spectra of reaction products on the basis of the presence or lack of M–H fingerprints. Here, we demonstrate by means of ... -
Influence of carbon nanostructure and oxygen moieties on dopamine adsorption and charge transfer kinetics at glassy carbon surfaces
Colavita, Paula; Garcia Melchor, Max (2019)Abnormal levels of the neurotransmitter dopamine have been linked to a variety of neurochemical disorders including depression and Parkinson's disease. Dopamine concentrations are often quantified electrochemically using ... -
Insights into the oxygen vacancy filling mechanism in CuO/CeO2 catalysts: A key step toward high selectivity in preferential CO oxidation
Garcia Melchor, Max (2020)The preferential CO oxidation (CO-PROX) reaction is paramount for the purification of reformate H2-rich streams, where CuO/CeO2 catalysts show promising opportunities. This work sheds light on the lattice oxygen recovery ... -
Mechanistic insights into heterogeneous methane activation
Garcia Melchor, Max (2017)While natural gas is an abundant chemical fuel, its low volumetric energy density has prompted a search for catalysts able to transform methane into more useful chemicals. This search has often been aided through the use ... -
Mimicking class I b Mn2-ribonucleotide reductase: A MnII2 complex and its reaction with superoxide
Garcia Melchor, Max; McDonald, Aidan (2018)A fascinating discovery in the chemistry of ribonucleotide reductases (RNRs) has been the identification of a dimanganese (Mn2 ) active site in class I b RNRs that requires superoxide anion (O2.- ), rather than dioxygen ... -
RhIAr/AuIAr Transmetalation, a case of group exchange pivoting on formation of M-M bonds via oxidative insertion
Garcia Melchor, Max (2019)By combining kinetic experiments, theoretical calculations, and microkinetic modeling, we show that Pf/Rf (C6F5/C6Cl2F3) exchange between [AuPf(AsPh3)] and trans‐[RhRf(CO)(AsPh3)2] does not occur by typical concerted Pf/Rf ... -
Rhodium complexes promoting C O bond formation in reactions with oxygen: The role of superoxo species
Garcia Melchor, Max (2017)C−O bond formation in reactions of olefins with oxygen is a long-standing challenge in chemistry for which the very complicated −sometimes controversial− mechanistic panorama slows down the design of catalysts for oxygenations. ...