Imperial College London
Portrait Picture

Professor Michael W. Finnis

Faculty of Engineering, Department of Materials

Chair in Materials Theory and Simulation
 
 
 
//

Contact

 

+44 (0)20 7594 6812m.finnis Website

 
 
//

Location

 

2.27BRoyal School of MinesSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Surendralal:2018:10.1103/PhysRevLett.120.246801,
author = {Surendralal, S and Todorova, M and Finnis, MW and Neugebauer, J},
doi = {10.1103/PhysRevLett.120.246801},
journal = {Physical Review Letters},
title = {First-principles approach to model electrochemical reactions: understanding the fundamental mechanisms behind Mg corrosion},
url = {http://dx.doi.org/10.1103/PhysRevLett.120.246801},
volume = {120},
year = {2018}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Surendralal,S
AU  - Todorova,M
AU  - Finnis,MW
AU  - Neugebauer,J
DO  - 10.1103/PhysRevLett.120.246801
PY  - 2018///
SN  - 0031-9007
TI  - First-principles approach to model electrochemical reactions: understanding the fundamental mechanisms behind Mg corrosion
T2  - Physical Review Letters
UR  - http://dx.doi.org/10.1103/PhysRevLett.120.246801
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000434937000021&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://hdl.handle.net/10044/1/61705
VL  - 120
ER  -
Download