title: Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: a computational survey.
abstract: Ligand effects of some representative monomeric Ru-based water oxidation catalysts on the key O-O formation step are revealed in this work. Three effects, namely, cis-effect, net charge effect, and steric hindrance effect, are identified, which can exert sizable modulation on the O-O formation barriers for the two widely accepted O-O formation mechanisms of WNA (water nucleophilic attack) and I2M (direct coupling of two high-valent metal oxo units). The study demonstrates that, through the way of ligand design, there remains a large space for improving O-O bond formation reactivity.
authors: Beijing National Laboratory for Molecular Sciences (BNLMS), CAS Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences , Beijing, 100190, China.
authors: Runhua
authors: R
authors: Kang
authors: Kejuan
authors: K
authors: Chen
authors: Jiannian
authors: J
authors: Yao
authors: Sason
authors: S
authors: Shaik
authors: Hui
authors: H
authors: Chen