kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Relevance of implicit and explicit solvent in density-functional theory study of adsorption at electrochemical NaCl/Al interface
Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Marine Mat & Related Technol, Zhejiang Key Lab Marine Mat & Protect Technol, Ningbo 315201, Peoples R China..
Univ Sci & Technol Beijing, Natl Ctr Mat Serv Safety, Beijing 102206, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.ORCID iD: 0000-0002-4431-0671
2022 (English)In: Materials Today Communications, ISSN 2352-4928, Vol. 31, p. 103425-, article id 103425Article in journal (Refereed) Published
Abstract [en]

The adsorption behavior of NaCl on Al(111) surface was studied by density functional theory (DFT) using implicit or explicit solvation models. Charge and total energy of adsorption systems indicate that the inclusion of an implicit solvent is necessary to construct a situation relevant to corrosion. Only certain configurations containing explicit water molecules with a direct NaCl interaction with Al are relevant to corrosion scenarios, attributed to a more predominant interaction of H2O-Al over NaCl-Al. Implicit and explicit solvent models yield consistent results, confirming that both solvent models can be used to study Cl- adsorption on Al within a corrosion regime.

Place, publisher, year, edition, pages
Elsevier BV , 2022. Vol. 31, p. 103425-, article id 103425
Keywords [en]
Chloride ion, Chlorine atom, Solvent model, Solid-electrolyte interface, DFT
National Category
Surface- and Corrosion Engineering
Identifiers
URN: urn:nbn:se:kth:diva-314860DOI: 10.1016/j.mtcomm.2022.103425ISI: 000806608400002Scopus ID: 2-s2.0-85127357437OAI: oai:DiVA.org:kth-314860DiVA, id: diva2:1676717
Note

QC 20220627

Available from: 2022-06-27 Created: 2022-06-27 Last updated: 2025-02-09Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Pan, Jinshan

Search in DiVA

By author/editor
Pan, Jinshan
By organisation
Surface and Corrosion Science
In the same journal
Materials Today Communications
Surface- and Corrosion Engineering

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 24 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf