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Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations


Lan, Jinggang; Iannuzzi, Marcella (2022). Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations. Current Opinion in Electrochemistry, 33:100934.

Abstract

In this review, we summarize the recent development in modeling nuclear quantum effects at aqueous metal interfaces. First, we review the nuclear quantum effects on the water-metal interface at ultra-high vacuum. Then, we illustrate the nuclear quantum effects at the potential of zero charge conditions. At last, we give some outlook for the perspective work in modeling the nuclear quantum effects at electrochemical interfaces and some practical simulation strategies.

Abstract

In this review, we summarize the recent development in modeling nuclear quantum effects at aqueous metal interfaces. First, we review the nuclear quantum effects on the water-metal interface at ultra-high vacuum. Then, we illustrate the nuclear quantum effects at the potential of zero charge conditions. At last, we give some outlook for the perspective work in modeling the nuclear quantum effects at electrochemical interfaces and some practical simulation strategies.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > Analytical Chemistry
Physical Sciences > Electrochemistry
Uncontrolled Keywords:Electrochemistry, Analytical Chemistry
Language:English
Date:1 June 2022
Deposited On:14 Jul 2023 09:43
Last Modified:29 Jun 2024 01:37
Publisher:Elsevier
ISSN:2451-9103
OA Status:Hybrid
Publisher DOI:https://doi.org/10.1016/j.coelec.2021.100934
Project Information:
  • : FunderSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
  • : Grant ID
  • : Project Title
  • : FunderUniversität Zürich
  • : Grant ID
  • : Project Title
  • Content: Published Version
  • Language: English
  • Licence: Creative Commons: Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)