Density functional theory based indicators to predict the corrosion inhibition potentials of ceramic oxides in harsh corrosive media

Abstract

. The computational model is then applied to test the performance of the ceramic oxides as protective layers in sulfur-rich and oxidizing harsh environments. Such a comprehensive DFT-based comparative analysis to predict the corrosion-inhibition potential of ceramic oxides is established for the first time to the best of our knowledge. This easy-to-use computational approach can be widely utilized to gain first-hand information on the anti-corrosion potentials of ceramic oxides and alloys without creating different corrosive conditions experimentally.

Topics & Concepts