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Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts
Author(s) -
Craig Michael John,
GarcíaMelchor Max
Publication year - 2020
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.202000771
Subject(s) - catalysis , oxygen evolution , homogeneous , oxygen , metal , chemistry , heuristics , rare earth , surface modification , combinatorial chemistry , work (physics) , chemical engineering , computer science , organic chemistry , thermodynamics , mineralogy , physics , electrode , engineering , electrochemistry , operating system
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, Ni) complexes with tetradentate coordinating anionic ligands which, subject to the same experimental conditions, either evolve or do not evolve oxygen. We offer an account for the inactivity of catalysts and develop an effective thermodynamic descriptor to describe the activity of those catalysts that do evolve oxygen. Additionally, we describe how the functionalization of certain Fe OER catalysts can boost activity. Finally, to allow for the rapid evaluation of homogeneous OER catalysts within this family of complexes, high‐level heuristics to computationally screen these catalysts are detailed.