Yuwono, J.A.Birbilis, N.Taylor, C.D.Williams, K.S.Samin, A.J.Medhekar, N.V.2023-01-122023-01-122019Corrosion Science, 2019; 147:53-680010-938X1879-0496https://hdl.handle.net/2440/137240In this study, first-principles density functional theory (DFT) calculations are performed to investigate the contribution of each individual reaction at the magnesium/water interface. Thermodynamic and kinetic models derived from the DFT-calculated parameters are used to describe interdependent reactions at the interface and the resultant magnesium electrochemical activity at different pH and potentials. These models are able to rationalise experimental findings, such as those obtained from polarisation and immersion tests, and provide new insights for defining a complete and viable mechanism of aqueous magnesium electrochemistry.en© 2018 Elsevier Ltd. All rights reserved.Magnesium; Electrochemistry; Corrosion; Negative difference effect NDE; Surface film; Density functional theory DFTJournal article10.1016/j.corsci.2018.10.0142023-01-12629436Yuwono, J.A. [0000-0002-0915-0756]