Two routes to computationally design new 2D photoelectrocatalysts

Thomas Heine^a

^aTechnical University (TU) Dresden, Mommsenstr. 13, Dresden, 1062, Germany

Materials for Sustainable Development Conference (MATSUS)
Proceedings of Online nanoGe Fall Meeting 20 (OnlineNFM20)

#Sol2D20. Solution-based Two-dimensional Nanomaterials

Online, Spain, 2020 October 20th - 23rd

Organizers: Christian Klinke, Sandrine Ithurria and Celso de Mello Donega

Invited Speaker, Thomas Heine, presentation 067
Publication date: 4th October 2020

In this talk I will present two routes to computationally develop new photocatalysts. In the first one, layered noble metal chalconides and pnictonides [1], which show potential to be photocatalytically active, are exfoliated, and the resulting layers are investigated with respect to their properties, most importantly their stability and performance to (photo)catalyze hydrogen and oxygen evolution reactions in dependence on the pH and other factors. We have successfully applied this strategy recently to a series of noble-metal chalcogenides [2], phosphochalcogenides [3,4] and pnictonides [5].

In the second route, photoactive molecules, for example phorphyrin derivatives [6], are incorporated into synthetic framework materials such as metal-organic frameworks (MOFs) [7], where stacking provides additional band dispersion and supports charge carrier separation [8]. A similar approach is possible for covalent-organic frameworks (COFs) [9].

References:

[1] Kempt, R.; Kuc, A.; Heine, T. Two-dimensional Noble-Metal Chalcogenides and Phosphochalcogenides. Angew. Chem. Intl. Ed. 2020, 59, 9242-9254.

[2] Wang, Y.; Li, Y.; Heine, T. PtTe Monolayer: Two-Dimensional Electrocatalyst with High Basal Plane Activity toward Oxygen Reduction Reaction. J. Am. Chem. Soc. 2018, 140, 12732-12735.

[3] Jing, Y.; Heine, T. Two-dimensional Pd3P2S8 semiconductors as photocatalysts for the solar-driven oxygen evolution reaction: a theoretical investigation. J. Mater. Chem. A 2018, 6, 23495-23501.

[4] Jing, Y.; Ma, Y.; Wang, Y.; Li, Y.; Heine, T. Ultrathin layers of PdPX (X= S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting. Chem. Eur. J. 2017, 23, 13612-13616.

[5] Zhu, X.; Wangad, Y.; Jin, Y.; Heine, T.; Li, Y. β-PdBi2 monolayer: two-dimensional topological metal with superior catalytic activity for carbon dioxide electroreduction to formic acid. Materials Today Advances 2020, 8, 100091.

[6] Batra, K.; Zahn, S.; Heine, T. Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids. Adv. Theory Sim. 2020, 1 1900192

[7] Haldar, R.; Batra, K.; Marschner, S. M.; Kuc, A. B.; Zahn, S.; Fischer, R. A.; Bräse, S.; Heine, T.; Wöll C.; Bridging the green gap: MOF hetero-multilayers assembled from porphyrinic linkers identified using computational screening. Chemistry Eur. J. 2019, 25, 7847-7851

[8] Kuc, A.; Springer, M.A.; Batra, K.; Juarez-Mosqueda, R.; Wöll, C.; Heine,T. Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs. Adv. Funct. Mater. (2020) Early View

[9] Ghosh, S.; Nakada, A.; Springer, M. A.; Kawaguchi, T.; Suzuki, K.; Kaji, H.; Baburin, I.; Kuc, A.; Heine, T.; Suzuki, H.; Abe, R.; Seki, S. Identification of Prime Factors to Maximize the Photocatalytic Hydrogen Evolution of Covalent Organic Frameworks J. Am. Chem. Soc. 2020, 142, 9752–9762

Acknowledgements:

We thank Deutsche Forschungsgemeinschaft (DFG) for financial support and ZIH Dresden for computer time.

nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.

MATSUS

Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.

International Conference on Hybrid and Organic Photovoltaics

International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.

Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics

The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.

International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics

The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.