Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations.
In: Applied Surface Science, Jg. 470 (2019-03-15), S. 107-113
Online
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Graphical abstract Highlights • Cation doping and vacancy complexes influence hydrogen evolution properties of monolayer TcS2. • All the citation-vacancy complexes were found to be stable defect complexes in monolayer TcS2. • Vacancy complexes involving Ni, Pd and Pt showed improved catalytic activity towards HER. Abstract The catalytic activity for hydrogen evolution reaction (HER) in monolayer TcS2 has been investigated using van der Waals corrected density functional theory. Also, the influence of transition metal dopants (Fe, Co, Ni, Pd and Pt) and their respective sulphur vacancy complexes on HER were evaluated. Using the adsorption free energy of H as a descriptor for the catalytic activity of HER, cation substitutional doping was found unsuitable for stable H adsorption on monolayer TcS2. This configuration leads to poor catalytic activity of the monolayer towards HER. However, vacancy complexes involving Ni, Pd and Pt showed improved catalytic activity towards HER. All the transition metal vacancy complex were found to exist as stable bound complexes. [ABSTRACT FROM AUTHOR]
Titel: |
Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations.
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Autor/in / Beteiligte Person: | Ouma, Cecil Naphtaly Moro ; Obodo, Kingsley Onyebuchi ; Braun, Moritz ; Amolo, George Odhiambo ; Bessarabov, Dmitri |
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Zeitschrift: | Applied Surface Science, Jg. 470 (2019-03-15), S. 107-113 |
Veröffentlichung: | 2019 |
Medientyp: | academicJournal |
ISSN: | 0169-4332 (print) |
DOI: | 10.1016/j.apsusc.2018.11.044 |
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