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Molecular Electrocatalysts for the Hydrogen Evolution Reaction: Input from Quantum Chemistry
Author(s) -
Barrozo Alexandre,
Orio Maylis
Publication year - 2019
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201901828
Subject(s) - context (archaeology) , catalysis , hydrogen , hydrogen production , reactivity (psychology) , energy carrier , renewable energy , nanotechnology , chemistry , electrocatalyst , hydrogen fuel , biochemical engineering , materials science , electrochemistry , organic chemistry , medicine , paleontology , alternative medicine , electrode , pathology , electrical engineering , biology , engineering
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.