Wang, X;
Niu, H;
Wan, X;
Zhang, Z;
Wang, FR;
Guo, Y;
(2022)
Strain-promoted conductive metal-benzenhexathiolate frameworks for overall water splitting.
Journal of Colloid and Interface Science
, 624
pp. 160-167.
10.1016/j.jcis.2022.05.127.
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Abstract
Designing efficient catalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is a desirable strategy for overall water splitting and the generation of clean and renewable energies. Herein, the electrocatalytic HER and OER activity of the conductive metal-benzenhexathiolate (M-BHT) frameworks has been evaluated utilizing first-principles calculations. The in-plane π-d conjugation of M-BHT guarantees fast electron transfer during electrocatalytic reactions. Notably, Rh-BHT holds the promise of bifunctional HER/OER activity with the overpotentials of 0.07/0.36 V. Furthermore, the application of strain engineering tailors the adsorption of intermediates and promotes the overall water splitting performance. Rh-BHT with the +1% tensile strain shows the HER/OER overpotential of 0.02/0.37 V. This work not only demonstrates the prospects of conductive metal-organic frameworks in electrocatalysis but also offers new insights into designing efficient catalysts by strain engineering.
| Type: | Article |
|---|---|
| Title: | Strain-promoted conductive metal-benzenhexathiolate frameworks for overall water splitting |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.jcis.2022.05.127 |
| Publisher version: | https://doi.org/10.1016/j.jcis.2022.05.127 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Electrocatalysis, First-principles calculations, Metal-organic frameworks, Overall water splitting, Strain engineering |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10150747 |
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