uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
TiS2 Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization
Indian Assoc Cultivat Sci, Dept Mat Sci, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)ORCID iD: 0000-0002-6765-2084
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, Stockholm, Sweden. (Condensed Matter Theory Group)ORCID iD: 0000-0003-1231-9994
Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata, India.
2019 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 20, no 4, p. 608-617Article in journal (Refereed) Published
Abstract [en]

We have envisaged the hydrogen evolution and oxygen evolution reactions (HER and OER) on a two‐dimensional (2D) noble‐metal‐free titanium disulfide (TiS2) monolayer, which belongs to the exciting family of transition metal dichalcogenides (TMDCs). Our theoretical investigation to probe the HER and OER on both the H and T phases of 2D TiS2 is based on electronic‐structure calculations witihin the framework of density functional theory (DFT). Since TiS2 is the lightest compound among the group‐IV TMDCs, it is worth exploring the catalytic activity of a TiS2 monolayer through the functionalization at the anion (S) site, substituting with P, N, and C dopants as well as by incorporating single sulfur vacancy defects. We have investigated the effect of functionalization and vacancy defects on the structural, electronic, and optical response of a TiS2 monolayer by determining the density of states, work‐function, and optical absorption spectra. We have determined the HER and OER activities for the functionalized and defective TiS2 monolayers based on the reaction coordinate, which can be constructed from the adsorption free energies of the intermediates (H*, O*, OH* and OOH*, where * denotes the adosrbed state) in the HER and OER mechanisms. Finally, we have shown that TiS2 monolayers are emerging as a promising material for the HER and OER mechanisms under the influence of functionalization and defects.

Place, publisher, year, edition, pages
2019. Vol. 20, no 4, p. 608-617
Keywords [en]
Bifunctional Catalysts, Density Functional Theory, HER and OER, Reaction Coordinates, TiS2 monolayers
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-378992DOI: 10.1002/cphc.201801031ISI: 000458952600015PubMedID: 30552837OAI: oai:DiVA.org:uu-378992DiVA, id: diva2:1297173
Funder
Swedish Research CouncilCarl Tryggers foundation Available from: 2019-03-19 Created: 2019-03-19 Last updated: 2019-03-19Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMed

Authority records BETA

Chakraborty, SudipAhuja, Rajeev

Search in DiVA

By author/editor
Chakraborty, SudipAhuja, Rajeev
By organisation
Materials Theory
In the same journal
ChemPhysChem
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 14 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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