Browsing Chemistry by Subject "Density functional theory"
Now showing items 1-7 of 7
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Computational modelling of water oxidation catalysts
(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 ... -
Dataset associated to Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
(Trinity College Dublin, 2019)Dataset associated to the article Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal‐Free N‐Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction -
Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots
(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 ... -
Manganese Coordination Complexes: From Magnetism to Water Oxidation
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2020)Ever increasing energy demands and the closely related issue of global warming derived from fossil fuel combustion have encouraged the development of renewable energy sources and energy storage concepts as one of the most ... -
Sterically induced distortions of nickel(II) porphyrins ??" Comprehensive investigation by DFT calculations and resonance Raman spectroscopy
(2018)A series of 5,15-disubstituted and 5,10,15,20-tetrasubstituted, and 5,10,15,20-tetrasubstituted-2,3,7,8,12,13,17,18-octaethyl nickel(II) porphyrins in dichloromethane is reported to comprehensively access their sterically ... -
Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
(2019)A major roadblock in realizing large-scale production of hydrogen via electrochemical water splitting is the cost and inefficiency of current catalysts for the oxygen evolution reaction (OER). Computational research has ... -
Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
(2019)Metal-free carbon electrodes with well-defined composition and smooth topography were prepared via sputter deposition followed by thermal treatment with inert and reactive gases. XPS and Raman ...