Avoiding pitfalls in the modeling of electrochemical interfaces

Mårten Björketun, Zhenhua Zeng, Rizwan Ahmed, Vladimir Tripkovic, Kristian S. Thygesen, Jan Rossmeisl

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Alignment of metal and molecular electronic energy levels at electrode-electrolyte interfaces is investigated using density functional theory. Three different regimes exhibiting qualitatively different energy level alignments are observed. The regimes are roughly defined by the size of the metal work function relative to the ionization potential and/or electron affinity of the electrolyte. It is demonstrated that proper matching of these quantities is essential for successful ab initio modeling of electrochemical interfaces and it is further discussed how such matching can be obtained by careful tailoring of the interfacial atomic structure.
Original languageEnglish
JournalChemical Physics Letters
Volume555
Pages (from-to)145-148
ISSN0009-2614
DOIs
Publication statusPublished - 2013

Keywords

  • Alignment
  • Density functional theory
  • Ionization potential
  • Molecular electronics
  • Electrolytes

Cite this

Björketun, Mårten ; Zeng, Zhenhua ; Ahmed, Rizwan ; Tripkovic, Vladimir ; Thygesen, Kristian S. ; Rossmeisl, Jan. / Avoiding pitfalls in the modeling of electrochemical interfaces. In: Chemical Physics Letters. 2013 ; Vol. 555. pp. 145-148.
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keywords = "Alignment, Density functional theory, Ionization potential, Molecular electronics, Electrolytes",
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Björketun, M, Zeng, Z, Ahmed, R, Tripkovic, V, Thygesen, KS & Rossmeisl, J 2013, 'Avoiding pitfalls in the modeling of electrochemical interfaces', Chemical Physics Letters, vol. 555, pp. 145-148. https://doi.org/10.1016/j.cplett.2012.11.025

Avoiding pitfalls in the modeling of electrochemical interfaces. / Björketun, Mårten; Zeng, Zhenhua; Ahmed, Rizwan; Tripkovic, Vladimir; Thygesen, Kristian S.; Rossmeisl, Jan.

In: Chemical Physics Letters, Vol. 555, 2013, p. 145-148.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Avoiding pitfalls in the modeling of electrochemical interfaces

AU - Björketun, Mårten

AU - Zeng, Zhenhua

AU - Ahmed, Rizwan

AU - Tripkovic, Vladimir

AU - Thygesen, Kristian S.

AU - Rossmeisl, Jan

PY - 2013

Y1 - 2013

N2 - Alignment of metal and molecular electronic energy levels at electrode-electrolyte interfaces is investigated using density functional theory. Three different regimes exhibiting qualitatively different energy level alignments are observed. The regimes are roughly defined by the size of the metal work function relative to the ionization potential and/or electron affinity of the electrolyte. It is demonstrated that proper matching of these quantities is essential for successful ab initio modeling of electrochemical interfaces and it is further discussed how such matching can be obtained by careful tailoring of the interfacial atomic structure.

AB - Alignment of metal and molecular electronic energy levels at electrode-electrolyte interfaces is investigated using density functional theory. Three different regimes exhibiting qualitatively different energy level alignments are observed. The regimes are roughly defined by the size of the metal work function relative to the ionization potential and/or electron affinity of the electrolyte. It is demonstrated that proper matching of these quantities is essential for successful ab initio modeling of electrochemical interfaces and it is further discussed how such matching can be obtained by careful tailoring of the interfacial atomic structure.

KW - Alignment

KW - Density functional theory

KW - Ionization potential

KW - Molecular electronics

KW - Electrolytes

U2 - 10.1016/j.cplett.2012.11.025

DO - 10.1016/j.cplett.2012.11.025

M3 - Journal article

VL - 555

SP - 145

EP - 148

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -