Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations
| dc.contributor.author | Ouma, Cecil Naphtaly Moro | |
| dc.contributor.author | Bessarabov, Dmitri | |
| dc.contributor.author | Obodo, Kingsley Onyebuchi | |
| dc.contributor.author | Braun, Moritz | |
| dc.contributor.author | Amolo, George Odhiambo | |
| dc.contributor.researchID | 22730389 - Bessarabov, Dmitri Georgievich | |
| dc.contributor.researchID | 30916364 - Ouma, Cecil Naphtaly Moro | |
| dc.date.accessioned | 2019-03-01T07:14:09Z | |
| dc.date.available | 2019-03-01T07:14:09Z | |
| dc.date.issued | 2019 | |
| dc.description.abstract | The catalytic activity for hydrogen evolution reaction (HER) in monolayer TcS2 has been investigated using vander Waals corrected density functional theory. Also, the influence of transition metal dopants (Fe, Co, Ni, Pd andPt) and their respective sulphur vacancy complexes on HER were evaluated. Using the adsorption free energy ofH as a descriptor for the catalytic activity of HER, cation substitutional doping was found unsuitable for stable Hadsorption 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 thetransition metal vacancy complex were found to exist as stable bound complexes | en_US |
| dc.identifier.citation | Ouma, C.N.M. et al. 2019. Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations. Applied surface science, 470:107-113. [https://doi.org/10.1016/j.apsusc.2018.11.044] | en_US |
| dc.identifier.issn | 0169-4332 | |
| dc.identifier.uri | http://hdl.handle.net/10394/31875 | |
| dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S016943321833112X | |
| dc.identifier.uri | https://doi.org/10.1016/j.apsusc.2018.11.044 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier | en_US |
| dc.subject | Hydrogen evolution | en_US |
| dc.subject | 2D monolayer | en_US |
| dc.subject | Transition metal doping | en_US |
| dc.title | Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations | en_US |
| dc.type | Article | en_US |
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