First-principles approach to model electrochemical reactions: understanding the fundamental mechanisms behind Mg corrosion
File(s)
Published version
Author(s)
Surendralal, Sudarsan
Todorova, Mira
Finnis, Michael W
Neugebauer, Joerg
Type
Journal Article
Abstract
Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under controlled potentiostat conditions for electrochemical systems. The proposed approach can be straightforwardly applied in standard density functional theory codes. To demonstrate the performance and the opportunities opened by this approach, we study the chemical reactions that take place during initial corrosion at the water-Mg interface under anodic polarization. Based on this insight, we derive an atomistic model that explains the origin of the anodic hydrogen evolution.
Date Issued
2018-06-12
Date Acceptance
2015-06-01
Citation
Physical Review Letters, 2018, 120 (24)
ISSN
0031-9007
Publisher
American Physical Society
Journal / Book Title
Physical Review Letters
Volume
120
Issue
24
Copyright Statement
© 2018 American Physical Society.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000434937000021&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Physics, Multidisciplinary
Physics
FUNCTIONAL THEORY CALCULATIONS
ENHANCED CATALYTIC-ACTIVITY
AUGMENTED-WAVE METHOD
1ST PRINCIPLES
HYDROGEN EVOLUTION
MOLECULAR-DYNAMICS
MAGNESIUM SURFACES
ANODIC-DISSOLUTION
LIQUID WATER
INTERFACES
Publication Status
Published
Article Number
246801
Date Publish Online
2018-06-12