Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction
Article
Article Title | Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction |
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ERA Journal ID | 213639 |
Article Category | Article |
Authors | Jiao, Yalong (Author), Ma, Fengxian (Author), Zhou, Liujiang (Author), Ng, Yun Hau (Author), Bell, John (Author), Tretiak, Sergei (Author) and Du, Aijun (Author) |
Journal Title | Materials Today Energy |
Journal Citation | 7, pp. 136-140 |
Number of Pages | 5 |
Year | 2018 |
Publisher | Elsevier |
Place of Publication | United Kingdom |
ISSN | 2468-6069 |
Digital Object Identifier (DOI) | https://doi.org/10.1016/j.mtener.2018.01.005 |
Web Address (URL) | https://www.sciencedirect.com/science/article/pii/S2468606917303040 |
Abstract | The development of two-dimensional (2D) energy materials with high light absorption and ideal Gibbs free energy for hydrogen evolution reaction (HER) can propel us toward new technologies of efficient photoelectric conversion and clean energy production. Here our first-principles study depicts the 2D PdPS as a promising material for the photovoltaic solar cell and highly active catalyst for HER. Specifically, the calculated optical gap of PdPS monolayer is 1.65 eV, close to the ideal gap for solar cells. The PdPS monolayer shows a remarkably high absorbance in the visible light region and the exciton binding energy is estimated to be 0.55 eV. The PdPS sheet is found to possess highly active sites for HER, with the ideal value of Gibbs free energy, which is more desirable than that of Pt and MoS2. Furthermore, we find the single-layer PdPS can be obtained experimentally by mechanical cleavage and it is dynamically stable by analysing its vibrational normal modes. Our work expands the family of 2D solar cells and the highly active HER activity of PdPS layer will place it as a promising catalyst for water splitting. |
Keywords | Hydrogen evolution reaction; Light harvester; Catalyst for water splitting; DFT calculations |
ANZSRC Field of Research 2020 | 400499. Chemical engineering not elsewhere classified |
Public Notes | Files associated with this item cannot be displayed due to copyright restrictions. |
Byline Affiliations | Queensland University of Technology |
Los Alamos National Laboratory, United States | |
University of New South Wales | |
Institution of Origin | University of Southern Queensland |
https://research.usq.edu.au/item/q5x33/ab-initio-study-of-two-dimensional-pdps-as-an-ideal-light-harvester-and-promising-catalyst-for-hydrogen-evolution-reaction
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