Recent progress on first-principles simulations of voltammograms

Research output: Contribution to journalReview article

1 Citation (Scopus)

Abstract

In this review article, we provide a brief summary of recent models and applications using first-principles methods to simulate cyclic voltammograms and linear sweep voltammograms. Electrochemical processes considered include hydrogen/hydroxyl adsorption, higher order anion adsorption, and electrocatalytic reactions. Reasonable agreement between experiment and theory is achieved in most systems, and we discuss approximations used and routes for improving the predictive power and accuracy of simulated voltammograms.

Original languageEnglish (US)
Pages (from-to)124-132
Number of pages9
JournalCurrent Opinion in Electrochemistry
Volume14
DOIs
StatePublished - Apr 1 2019

Fingerprint

Adsorption
Hydroxyl Radical
Anions
Hydrogen
Negative ions
Experiments

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Electrochemistry

Cite this

@article{0920786f513148da846307ec82a02738,
title = "Recent progress on first-principles simulations of voltammograms",
abstract = "In this review article, we provide a brief summary of recent models and applications using first-principles methods to simulate cyclic voltammograms and linear sweep voltammograms. Electrochemical processes considered include hydrogen/hydroxyl adsorption, higher order anion adsorption, and electrocatalytic reactions. Reasonable agreement between experiment and theory is achieved in most systems, and we discuss approximations used and routes for improving the predictive power and accuracy of simulated voltammograms.",
author = "Yawei Li and Janik, {Michael John}",
year = "2019",
month = "4",
day = "1",
doi = "10.1016/j.coelec.2019.01.005",
language = "English (US)",
volume = "14",
pages = "124--132",
journal = "Current Opinion in Electrochemistry",
issn = "2451-9103",
publisher = "Elsevier BV",

}

Recent progress on first-principles simulations of voltammograms. / Li, Yawei; Janik, Michael John.

In: Current Opinion in Electrochemistry, Vol. 14, 01.04.2019, p. 124-132.

Research output: Contribution to journalReview article

TY - JOUR

T1 - Recent progress on first-principles simulations of voltammograms

AU - Li, Yawei

AU - Janik, Michael John

PY - 2019/4/1

Y1 - 2019/4/1

N2 - In this review article, we provide a brief summary of recent models and applications using first-principles methods to simulate cyclic voltammograms and linear sweep voltammograms. Electrochemical processes considered include hydrogen/hydroxyl adsorption, higher order anion adsorption, and electrocatalytic reactions. Reasonable agreement between experiment and theory is achieved in most systems, and we discuss approximations used and routes for improving the predictive power and accuracy of simulated voltammograms.

AB - In this review article, we provide a brief summary of recent models and applications using first-principles methods to simulate cyclic voltammograms and linear sweep voltammograms. Electrochemical processes considered include hydrogen/hydroxyl adsorption, higher order anion adsorption, and electrocatalytic reactions. Reasonable agreement between experiment and theory is achieved in most systems, and we discuss approximations used and routes for improving the predictive power and accuracy of simulated voltammograms.

UR - http://www.scopus.com/inward/record.url?scp=85062207529&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85062207529&partnerID=8YFLogxK

U2 - 10.1016/j.coelec.2019.01.005

DO - 10.1016/j.coelec.2019.01.005

M3 - Review article

AN - SCOPUS:85062207529

VL - 14

SP - 124

EP - 132

JO - Current Opinion in Electrochemistry

JF - Current Opinion in Electrochemistry

SN - 2451-9103

ER -