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TiS2 Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization
Indian Assoc Cultivat Sci, Dept Mat Sci, India.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. (Condensed Matter Theory Group)ORCID-id: 0000-0002-6765-2084
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. 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 (Engelska)Ingår i: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 20, nr 4, s. 608-617Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2019. Vol. 20, nr 4, s. 608-617
Nyckelord [en]
Bifunctional Catalysts, Density Functional Theory, HER and OER, Reaction Coordinates, TiS2 monolayers
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Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:uu:diva-378992DOI: 10.1002/cphc.201801031ISI: 000458952600015PubMedID: 30552837OAI: oai:DiVA.org:uu-378992DiVA, id: diva2:1297173
Forskningsfinansiär
VetenskapsrådetCarl Tryggers stiftelse för vetenskaplig forskning Tillgänglig från: 2019-03-19 Skapad: 2019-03-19 Senast uppdaterad: 2019-03-19Bibliografiskt granskad

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