Preprint Review Version 1 Preserved in Portico This version is not peer-reviewed

Density-based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-anchored Framework: A Perspective

Version 1 : Received: 20 August 2021 / Approved: 23 August 2021 / Online: 23 August 2021 (11:00:48 CEST)

A peer-reviewed article of this Preprint also exists.

Koch, D.; Chaker, M.; Ihara, M.; Manzhos, S. Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective. Molecules 2021, 26, 5541. Koch, D.; Chaker, M.; Ihara, M.; Manzhos, S. Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective. Molecules 2021, 26, 5541.

Journal reference: Molecules 2021, 26, 5541
DOI: 10.3390/molecules26185541

Abstract

Description of redox reactions is critically important for understanding and rational design of materials for electrochemical technologies including metal-ion batteries, catalytic surfaces, or redox-flow cells. Most of these technologies utilize redox-active transition metal compounds due to their rich chemistry and their beneficial physical and chemical properties for these types of applications. A century since its introduction, the concept of formal oxidation states (FOS) is still widely used for rationalization of the mechanisms of redox reactions, but there exists a well-documented discrepancy between FOS and the electron density-derived charge states of transition metal ions in their bulk and molecular compounds. We summarize our findings and those of others which suggest that density-driven descriptors are in certain cases better suited to characterize the mechanism of redox reactions, especially when anion redox is involved, which is the blind spot of the FOS ansatz.

Keywords

oxidation; transition metal compounds; density functional theory; charge self-regulation; oxygen redox.

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