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Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..ORCID iD: 0000-0002-3548-133X
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2018 (English)In: ACS Applied Energy Materials, ISSN 2574-0962, Vol. 1, no 8, p. 3571-3576Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018. Vol. 1, no 8, p. 3571-3576
Keywords [en]
reaction coordinate, vibrational frequency, hydrogen evolution reaction, oxygen evolution reaction, borophene
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-245966DOI: 10.1021/acsaem.8b00813ISI: 000458706400007OAI: oai:DiVA.org:kth-245966DiVA, id: diva2:1295528
Note

QC 20190312

Available from: 2019-03-12 Created: 2019-03-12 Last updated: 2019-03-12Bibliographically approved

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Ahuja, Rajeev

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