Light Driven Water Oxidation Reaction: Down to the Atomic Scale

natav yatom^a, Maytal Caspary Toroker^a

^aDepartment of Materials Science and Engineering, Technion – Israel Institute of Technology, Haifa 3200003, Israel

Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Fall Meeting 2018 (NFM18)

S2 Light Driven Water Splitting

Torremolinos, Spain, 2018 October 22nd - 26th

Organizers: Wolfram Jaegermann and Bernhard Kaiser

Poster, natav yatom, 280
Publication date: 6th July 2018

Light-driven water oxidation reaction: Down to the atomic scale

Increasing pollution calls for a renewable energy technology to replace the 80% fossil fuels portion of the total consumption. The PEC (photo-electrochemical cells) is a promising technology for this task. It can convert sunlight, our most abundant energy resource, into a storable hydrogen fuel gas by splitting water. In the search for photo-anode materials that provide a low price, efficient, and stable system, hematite (-Fe₂O₃) was found to be a leading candidate. Yet, hematite has major drawbacks which hinder the PEC technology. One of them is the charge transfer efficiency from hematite’s surface to the water.

Many components of the photo-catalytic mechanism of hematite operation are still not fully understood. A better understanding can be achieved by a first principle study, especially with DFT (density functional theory) that is conventionally used for the solid state.

In this research, we gained insights into the hematite catalytic performance from different perspectives and scales. We started from a deep DFT+U and DFT+U/G₀W₀ study of the oxygen evolution reaction (OER) mechanism on the hematite surface. We calculated defects and reaction intermediates interaction parameters. Those parameters are used to simulating the evolving surface under different conditions. Finally, the simulation is optimized by measuring surface charge density and charge transfer rate of an operating crystalline and epitaxial hematite photoanode.

We anticipate this research will yield new understanding on hematite OER, will provide new methods to analyze surface catalysis, and will pave the path to improve hematite light to fuel conversion efficiency.

References:

[1] Toward Settling the Debate on the Role of Fe2O3 Surface States for Water Splitting Natav Yatom, Ofer Neufeld, and Maytal Caspary Toroker The Journal of Physical Chemistry C 2015 119 (44), 24789-24795

[2] A first-principles study on the role of an Al2O3 overlayer on Fe2O3 for water splitting O Neufeld, N Yatom, M Caspary Toroker - ACS Catalysis, 2015

[3] Hazardous doping for photo-electrochemical conversion: the case of Nb-doped Fe2O3 from first principles N Yatom, MC Toroker - Molecules, 2015

[4] Electronic Structure of Catalysis Intermediates by the G0W0 Approximation N Yatom, MC Toroker - Catalysis Letters, 2016

[5] Identifying the bottleneck of water oxidation by ab initio analysis of in situ optical absorbance spectrum N Yatom, Y Elbaz, S Navon, MC Toroker - Physical Chemistry Chemical Physics, 2017

[6] Manipulating electrochemical performance through doping beyond the solubility limit N Yatom, MC Toroker - Physical Chemistry Chemical Physics, 2016

[7] The “Rust” Challenge: On the Correlations between Electronic Structure, Excited State Dynamics, and Photoelectrochemical Performance of Hematite Photoanodes for Solar Water Splitting DA Grave, N Yatom, DS Ellis, MC Toroker, A Rothschild - Advanced Materials, 2018

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.