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- Yang, X.Uppsala universitet,Materialteori,Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, S-4575120 Uppsala, Sweden.;Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Natl Collaborat Innovat Ctr Nucl Waste & Environm, Mianyang 621010 50, Sichuan, Peoples R China. (författare)
Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst
- Artikel/kapitelEngelska2020
Förlag, utgivningsår, omfång ...
- 2020-09-28
- Wiley,2020
- printrdacarrier
Nummerbeteckningar
- LIBRIS-ID:oai:DiVA.org:kth-291174
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-291174URI
- https://doi.org/10.1002/cctc.202000540DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-439117URI
Kompletterande språkuppgifter
- Språk:engelska
- Sammanfattning på:engelska
Ingår i deldatabas
- SwePubSwePub
Klassifikation
Anmärkningar
- QC 20210309
- A new family of 2D materials, Janus MTeSe (M=Nb, Mo, or W) pristine and defective monolayers have been investigated in this work as promising catalysts for hydrogen evolution reaction (HER) based on first-principles calculations. It has been observed that these Janus monolayers are dynamically and thermodynamically stable. Hybrid exchange-correlation functional (HSE06) based electronic structures reveal Janus NbTeSe is a polarized semiconductor with an indirect bandgap of 1.478 eV with excellent optical absorption capability near infra-red region. While MoTeSe and WTeSe monolayers are direct bandgap semiconductors with a suitable bandgap of 1.859 and 1.898 eV. The carrier effective masses and mobilities in MTeSe monolayer are also calculated. Subsequently, the catalytic activity of pristine as well as defective MTeSe for HER has been identified from the reaction coordinate based on the adsorption free energy ((Formula presented.)). It is noticed that the Nb based Janus layer has comparatively weak HER activity than its peers, group VIB transition metals, Mo, W based Janus layer. The Coulomb attraction between the hydrogen and the monolayer decreases with the increase of the inner atomic radius from Nb, Mo to W, which is one of the structural frailties of 2D Janus NbSeTe as an active photocatalyst. We have further analyzed electronic structures and charge density distributions of pristine and defective MTeSe with/without H adatom to unveil the reason of the catalytic inferiority for Nb based Janus layer over W and Mo based systems. This comparative study of Janus MTeSe monolayers with HSE06 would provide a deep understanding of Janus based HER catalyst.
Ämnesord och genrebeteckningar
- NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
- NATURVETENSKAP Kemi Materialkemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
- 2D monolayer
- Defect
- HER
- Janus layer
- water splitting
- Calculations
- Catalyst activity
- Defects
- Electronic structure
- Energy gap
- Free energy
- Hydrogen
- Light absorption
- Molybdenum
- Monolayers
- Niobium
- Niobium compounds
- Optical correlation
- Selenium compounds
- Semiconducting selenium compounds
- Absorption capability
- Adsorption free energy
- Band-gap semiconductors
- Carrier effective mass
- Charge density distributions
- First-principles calculation
- Near infrared region
- Thermodynamically stable
- Semiconducting tellurium compounds
Biuppslag (personer, institutioner, konferenser, titlar ...)
- Banerjee, AmitavaUppsala universitet,Materialteori,Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, S-4575120 Uppsala, Sweden.(Swepub:uu)amiba787 (författare)
- Ahuja, Rajeev,1965-Uppsala universitet,KTH,Materialvetenskap,Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University 45, Uppsala, 75120, Sweden,Materialteori,Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden.(Swepub:uu)rajeeva (författare)
- Uppsala universitetMaterialteori (creator_code:org_t)
Sammanhörande titlar
- Ingår i:ChemCatChem: Wiley12:23, s. 6013-60231867-38801867-3899
Internetlänk
- https://doi.org/10.1002/cctc.202000540Fulltext
- https://doi.org/10.1002/cctc.202000540
- https://uu.diva-portal.org/smash/get/diva2:1540847/FULLTEXT01.pdffulltext:print
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-291174
- https://doi.org/10.1002/cctc.202000540
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-439117
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