Yuwono, Jodie A.Birbilis, NickTaylor, Christopher D.Williams, Kristen S.Samin, Adib J.Medhekar, Nikhil2020-03-160010-938Xhttp://hdl.handle.net/1885/202218In 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.J.A.Y received funding from the Monash International Postgraduate Scholarship (MIPRS), Monash Graduate Scholarship (MGS), Monash Study Away/ Travel Grant and Graduate Research International Travel Award (GRITA). N.B and N.V.M received funding from Australian Research Council DP Scheme (DP160103661). N.B. received support by Woodside Energy.application/pdfen-AU© 2018 Elsevier Ltdhttps://creativecommons.org/licenses/by-nc-nd/4.0/201910.1016/j.corsci.2018.10.0142019-11-25Creative Commons Attribution Non-Commercial No Derivatives License