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Scrupulous Probing ...
Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer : Mapping Reaction Coordinate with Charge Transfer
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- Banerjee, Amitava (author)
- Uppsala universitet,Materialteori
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- Chakraborty, Sudip (author)
- Uppsala universitet,Materialteori
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- Jena, Naresh K. (author)
- Uppsala universitet,Materialteori
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- Ahuja, Rajeev (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- 2018-07-16
- 2018
- English.
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In: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 1:8, s. 3571-3576
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- We have envisaged the hydrogen evolution and oxygen evolution reactions (HER and OER) on two-dimensional (2D) noble metal free borophene monolayer based on first-principles electronic structure calculations. We have investigated the effect of Ti functionalization on borophene monolayer from the perspective of HER and OER activities enhancement. We have probed the activities based on the reaction coordinate, which is conceptually related to the adsorption free energies of the intermediates of HER and OER, as well as from the vibrational frequency analysis with the corresponding charge transfer mechanism between the surface and the adsorbate. Tifunctionalized borophene has emerged as a promising material for HER and OER mechanisms. We believe that our probing method, based on reaction coordinate coupled with vibrational analysis that has been validated by the charge transfer mechanism, would certainly become as a robust prediction route for HER and OER mechanisms in coming days.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- reaction coordinate
- vibrational frequency
- hydrogen evolution reaction
- oxygen evolution reaction
- borophene
Publication and Content Type
- ref (subject category)
- art (subject category)
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