Molecular Electrocatalysts for the Hydrogen Evolution Reaction: Input from Quantum Chemistry
| Autor: | Maylis Orio, Alexandre Barrozo |
|---|---|
| Přispěvatelé: | Institut des Sciences Moléculaires de Marseille (ISM2), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-16-CE92-0012,NiFemim,Catalyseurs bio-inspirés de l'hydrogénase à [NiFe] pour la production d'hydrogène.(2016) |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Hydrogen General Chemical Engineering chemistry.chemical_element Context (language use) 02 engineering and technology 010402 general chemistry 01 natural sciences 7. Clean energy Quantum chemistry Catalysis [CHIM]Chemical Sciences Environmental Chemistry [CHIM.COOR]Chemical Sciences/Coordination chemistry General Materials Science Reactivity (chemistry) ComputingMilieux_MISCELLANEOUS Hydrogen production Energy carrier business.industry [CHIM.CATA]Chemical Sciences/Catalysis 021001 nanoscience & nanotechnology 0104 chemical sciences Renewable energy [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry General Energy chemistry 13. Climate action Biochemical engineering 0210 nano-technology business |
| Zdroj: | ChemSusChem ChemSusChem, ChemPubSoc Europe/Wiley, 2019, 12, pp.4905-4915. ⟨10.1002/cssc.201901828⟩ ChemSusChem, 2019, 12, pp.4905-4915. ⟨10.1002/cssc.201901828⟩ |
| ISSN: | 1864-564X 1864-5631 |
| DOI: | 10.1002/cssc.201901828 |
| Popis: | In the pursuit of carbon-free fuels, hydrogen can be considered as an apt energy carrier. The design of molecular electrocatalysts for hydrogen production is important for the development of renewable energy sources that are abundant, inexpensive, and environmentally benign. Over the last 20 years, a large number of electrocatalysts have been developed, and considerable efforts have been directed toward the design of earth-abundant, first-row transition-metal complexes capable of promoting electrocatalytic hydrogen evolution reaction (HER). In this context, numerical approaches have emerged as powerful tools to study the catalytic performances of these complexes. This review covers some of the most significant theoretical mechanistic studies of biomimetic and bioinspired homogeneous HER catalysts. The approaches employed to study the free energy landscapes are discussed and methods used to obtain accurate estimates of relevant observables required to study the HER are presented. Furthermore, the structural and electronic parameters that govern the reactivity, and are necessary to achieve efficient hydrogen production, are discussed in view of future research directions. |
| Databáze: | OpenAIRE |
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