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
Monolayer TiC—A high-performance Dirac anode with ultralow diffusion barriers and high energy densities for Li-ion and Na-ion batteries
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-4507-2759
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham, Ningbo, China.ORCID iD: 0000-0001-6659-9771
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2024 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 642, article id 158564Article in journal (Refereed) Published
Abstract [en]

Two-dimensional Dirac materials have stimulated substantial research interest as binder-free anodes in metal-ion batteries, owing to their ultrahigh electronic conductivity, large specific area, and higher energy density. Here, using first-principles density functional theory calculations, we have investigated the feasibility of monolayer TiC as a potential anode material for Li/Na-ion batteries. The results indicate that monolayer TiC exhibits excellent dynamical and thermal stability. The electronic structure of monolayer TiC shows semimetallic characteristics with a Dirac cone at the M high symmetry point and the formation of Ti or C vacancies transforms the Dirac cone into a nodal loop or a nodal surface, respectively. Thus, monolayer TiC possesses superior electrical conductivity, which can be further enhanced by the formation of Ti or C vacancies in the material. Furthermore, the calculated adsorption energy values of -0.85 and -0.46 eV for Li-ion and Na-ion, respectively, indicate that Li/Na atom adsorption over monolayer TiC is a favorable process. The density of states plots show that after the adsorption of a single Li/Na atom, monolayer TiC maintains its metallic state, which is advantageous for the diffusion of stored electrons. Most remarkably, monolayer TiC exhibits energy densities of 2684 and 2015 mWh/g for Li and Na, respectively, which are significantly higher than commercial graphite and most other 2D anode materials. The fully loaded TiC anode exhibits excellent cycle stability with volume expansions as low as 0.13 and 0.11%, for Li and Na, respectively. Furthermore, an ultrafast diffusivity with low energy barriers of 0.02 and 0.10 eV is found in monolayer TiC for Li-ion and Na-ion, respectively, which suggests that it has an excellent charge/discharge capability. These exceptional properties make monolayer TiC an excellent candidate as an anode material for Li-ion and Na-ion batteries. Finally, SiC(111) has been proposed as a candidate substrate for monolayer TiC due to its minimal lattice mismatch.

Place, publisher, year, edition, pages
Elsevier B.V. , 2024. Vol. 642, article id 158564
Keywords [en]
2D Dirac anode, Energy barrier, Energy density, First-principles calculations, Lithium-ion and sodium-ion batteries
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-101666DOI: 10.1016/j.apsusc.2023.158564ISI: 001092291200001Scopus ID: 2-s2.0-85173161851OAI: oai:DiVA.org:ltu-101666DiVA, id: diva2:1805148
Funder
Knut and Alice Wallenberg FoundationThe Kempe Foundations
Note

Validerad;2023;Nivå 2;2023-10-16 (joosat);

CC BY 4.0 License

Available from: 2023-10-16 Created: 2023-10-16 Last updated: 2024-11-20Bibliographically approved

Open Access in DiVA

fulltext(3255 kB)372 downloads
File information
File name FULLTEXT01.pdfFile size 3255 kBChecksum SHA-512
66a63dc3e6213ebc794213fc0c2eb71a80da1498f38608f7159449fffa6263d34e1878d17f4e867761bc0c07e41d178fae9e66f26c3df17f20edafbd91790105
Type fulltextMimetype application/pdf

Other links

Publisher's full textScopus

Authority records

Sufyan, AliLarsson, Andreas

Search in DiVA

By author/editor
Sufyan, AliAbbas, GhulamSajjad, MuhammadLarsson, Andreas
By organisation
Material Science
In the same journal
Applied Surface Science
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
Total: 372 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 280 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