Aqueous electrochemistry of the magnesium surface: Thermodynamic and kinetic profiles

Jodie A. Yuwono; Nick Birbilis; Christopher D. Taylor; Kristen S. Williams; Adib J. Samin; Nikhil V. Medhekar

doi:10.1016/j.corsci.2018.10.014

Aqueous electrochemistry of the magnesium surface: Thermodynamic and kinetic profiles

Jodie A. Yuwono^*, Nick Birbilis, Christopher D. Taylor, Kristen S. Williams, Adib J. Samin, Nikhil V. Medhekar

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

57 Citations (Scopus)

Abstract

In 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.

Original language	English
Pages (from-to)	53-68
Number of pages	16
Journal	Corrosion Science
Volume	147
DOIs	https://doi.org/10.1016/j.corsci.2018.10.014
Publication status	Published - Feb 2019

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10.1016/j.corsci.2018.10.014

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title = "Aqueous electrochemistry of the magnesium surface: Thermodynamic and kinetic profiles",

abstract = "In 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.",

keywords = "Corrosion, Density functional theory DFT, Electrochemistry, Magnesium, Negative difference effect NDE, Surface film",

author = "Yuwono, {Jodie A.} and Nick Birbilis and Taylor, {Christopher D.} and Williams, {Kristen S.} and Samin, {Adib J.} and Medhekar, {Nikhil V.}",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier Ltd",

year = "2019",

month = feb,

doi = "10.1016/j.corsci.2018.10.014",

language = "English",

volume = "147",

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journal = "Corrosion Science",

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TY - JOUR

T1 - Aqueous electrochemistry of the magnesium surface

T2 - Thermodynamic and kinetic profiles

AU - Yuwono, Jodie A.

AU - Birbilis, Nick

AU - Taylor, Christopher D.

AU - Williams, Kristen S.

AU - Samin, Adib J.

AU - Medhekar, Nikhil V.

PY - 2019/2

Y1 - 2019/2

N2 - In 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.

AB - In 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.

KW - Corrosion

KW - Density functional theory DFT

KW - Electrochemistry

KW - Magnesium

KW - Negative difference effect NDE

KW - Surface film

UR - http://www.scopus.com/inward/record.url?scp=85056787644&partnerID=8YFLogxK

U2 - 10.1016/j.corsci.2018.10.014

DO - 10.1016/j.corsci.2018.10.014

M3 - Article

SN - 0010-938X

VL - 147

SP - 53

EP - 68

JO - Corrosion Science

JF - Corrosion Science

ER -

Aqueous electrochemistry of the magnesium surface: Thermodynamic and kinetic profiles

Abstract

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