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Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers
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2018 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 19, no 1, p. 148-152Article in journal (Refereed) Published
Abstract [en]

First principles electronic structure calculations based on the density functional theory (DFT) framework are performed to investigate hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on two-dimensional Al2C monolayers. In addition to the pristine Al2C monolayer, monolayers doped with Nitrogen (N), Phosphorous (P), Boron (B), and Sulphur (S) are also investigated. After determining the individual adsorption energy of hydrogen and oxygen on the different functionalized Al2C monolayers, the adsorption free energies are predicted for each of the functionalized monolayers in order to assess their suitability for HER or OER. The density of states and optical absorption spectra calculations along with the work function of the functionalized Al2C monolayers enable us to gain a profound understanding of the electronic structure for the individual system and their relation to the water splitting mechanism.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2018. Vol. 19, no 1, p. 148-152
Keywords [en]
adsorption free energy, Al2C monolayer, bifunctional catalysis, density functional calculations, doping
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-221347DOI: 10.1002/cphc.201700768ISI: 000419338600020PubMedID: 28925531Scopus ID: 2-s2.0-85040098347OAI: oai:DiVA.org:kth-221347DiVA, id: diva2:1174925
Funder
Carl Tryggers foundation Swedish Research Council
Note

QC 20180117

Available from: 2018-01-17 Created: 2018-01-17 Last updated: 2018-01-17Bibliographically approved

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Ahuja, Rajeev

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