Towards first principles modeling of electrochemical electrode-electrolyte interfaces

Malte Nielsen; Mårten Björketun; Martin Hangaard Hansen; Jan Rossmeisl

doi:10.1016/j.susc.2014.08.018

Towards first principles modeling of electrochemical electrode-electrolyte interfaces

Malte Nielsen, Mårten Björketun, Martin Hangaard Hansen, Jan Rossmeisl

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

We present a mini-perspective on the development of first principles modeling of electrochemical interfaces. We show that none of the existing methods deal with all the thermodynamic constraints that the electrochemical environment imposes on the structure of the interface. We present two directions forward to make the description more realistic and correct. © 2014 Elsevier B.V. All rights reserved.

Original language	English
Journal	Surface Science
Volume	631
Pages (from-to)	2-7
ISSN	0039-6028
DOIs	https://doi.org/10.1016/j.susc.2014.08.018
Publication status	Published - 2015

Keywords

Atomic scale modeling
Density functional theory
Electrochemical interface

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10.1016/j.susc.2014.08.018

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title = "Towards first principles modeling of electrochemical electrode-electrolyte interfaces",

abstract = "We present a mini-perspective on the development of first principles modeling of electrochemical interfaces. We show that none of the existing methods deal with all the thermodynamic constraints that the electrochemical environment imposes on the structure of the interface. We present two directions forward to make the description more realistic and correct. {\textcopyright} 2014 Elsevier B.V. All rights reserved.",

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author = "Malte Nielsen and M{\aa}rten Bj{\"o}rketun and Hansen, {Martin Hangaard} and Jan Rossmeisl",

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AU - Nielsen, Malte

AU - Björketun, Mårten

AU - Hansen, Martin Hangaard

AU - Rossmeisl, Jan

PY - 2015

Y1 - 2015

N2 - We present a mini-perspective on the development of first principles modeling of electrochemical interfaces. We show that none of the existing methods deal with all the thermodynamic constraints that the electrochemical environment imposes on the structure of the interface. We present two directions forward to make the description more realistic and correct. © 2014 Elsevier B.V. All rights reserved.

AB - We present a mini-perspective on the development of first principles modeling of electrochemical interfaces. We show that none of the existing methods deal with all the thermodynamic constraints that the electrochemical environment imposes on the structure of the interface. We present two directions forward to make the description more realistic and correct. © 2014 Elsevier B.V. All rights reserved.

KW - Atomic scale modeling

KW - Density functional theory

KW - Electrochemical interface

U2 - 10.1016/j.susc.2014.08.018

DO - 10.1016/j.susc.2014.08.018

M3 - Journal article

SN - 0039-6028

VL - 631

SP - 2

EP - 7

JO - Surface Science

JF - Surface Science

ER -

Towards first principles modeling of electrochemical electrode-electrolyte interfaces

Abstract

Keywords

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