Rational Design of Effective Mg Degradation Modulators

Abstract

Prerequisite to unlock the full potential of Mg-based materials is to gain control of its degradation properties. Here we present a proof of concept for an efficient and robust alternative to the data-driven machine learning approaches that are currently on the rise to facilitate the discovery of corrosion modulating agents. The electronic properties of bipyridine were tuned by its substitution with electron donating and electron withdrawing functional groups to regulate the degradation modulators interaction with different ions and the effect on the corrosion inhibition of pure Mg was predicted based on density functional theory calculations. Bipyridine and two of its derivatives were subsequently investigated experimentally to validate the trend predicted by the quantum chemical calculations.