Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 13, Issue 48, Pages 57118-57131Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.1c16464
Keywords
metal-organic frameworks; photocatalysis; hydrogen evolution; pyrene; density functional theory
Funding
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme [666983]
- Swiss National Science Foundation (SNSF) [200021_172759]
- Swiss National Supercomputing Centre (CSCS) [s1005]
- Swedish National Strategic e-Science programme (eSSENCE)
- Swiss National Science Foundation (SNF) [200021_172759] Funding Source: Swiss National Science Foundation (SNF)
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Metal-organic frameworks (MOFs) show promise for the photocatalytic H-2 evolution reaction, but finding the optimal MOF involves considering various factors. This study investigated the photocatalytic HER performance of a set of pyrene-based MOFs with different metals, revealing the effects of metal nodes on factors contributing to HER rate. Additionally, the study explored the impact of crystal morphology changes on the photocatalytic HER rate for specific MOFs.
Metal-organic frameworks (MOFs) are promising materials for the photocatalytic H-2 evolution reaction (HER) from water. To find the optimal MOF for a photocatalytic HER, one has to consider many different factors. For example, studies have emphasized the importance of light absorption capability, optical band gap, and band alignment. However, most of these studies have been carried out on very different materials. In this work, we present a combined experimental and computation study of the photocatalytic HER performance of a set of isostructural pyrene-based MOFs (M-TBAPy, where M = Sc, Al, Ti, and In). We systematically studied the effects of changing the metal in the node on the different factors that contribute to the HER rate (e.g., optical properties, the band structure, and water adsorption). In addition, for Sc-TBAPy, we also studied the effect of changes in the crystal morphology on the photocatalytic HER rate. We used this understanding to improve the photocatalytic HER efficiency of Sc-TBAPy, to exceed the one reported for Ti-TBAPy, in the presence of a co-catalyst.
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