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TiS2 Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization
Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India..
Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, 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
Wiley-VCH Verlag , 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:kth:diva-245920DOI: 10.1002/cphc.201801031ISI: 000458952600015PubMedID: 30552837Scopus ID: 2-s2.0-85060569186OAI: oai:DiVA.org:kth-245920DiVA, id: diva2:1295968
Note

QC 20190313

Available from: 2019-03-13 Created: 2019-03-13 Last updated: 2019-03-13Bibliographically approved

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