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Cover Feature: Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis (ChemSusChem 22/2017)
Author(s) -
Liao RongZhen,
Siegbahn Per E. M.
Publication year - 2017
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.201702128
Subject(s) - catalysis , homogeneous , homogeneous catalysis , chemical physics , catalytic cycle , redox , chemistry , transition metal , cover (algebra) , oxygen , photochemistry , inorganic chemistry , physics , thermodynamics , organic chemistry , mechanical engineering , engineering
The Cover Feature shows transition‐metal‐catalyzed oxygen evolution by water oxidation with the liberation of protons and electrons. Density functional calculations can be used to elucidate the catalytic mechanism, calculate p K a s and redox potentials, and construct full energy diagram for the whole catalytic cycle. More information can be found in the Review by Liao and Siegbahn on page 4236 in Issue 22, 2017 (DOI: 10.1002/cssc.201701374).