Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.220
Publication date: 28th August 2024
Improving the efficiency of electro-catalysts for the Oxygen Evolution Reaction (OER) is key for the energy transition. RuO2 and IrO2 are considered the gold standards for OER. In recent years, it has been suggested that the OER mechanism on these oxides could involve the formation of unconventional intermediates, -O-H and -OO-H, formed by the direct interaction of -O and -OO species on a coordinatively unsaturated metal site and a proton bound to a surface oxygen [1,2,3]. These species are competitive with the classical -OH and -OOH OER intermediates. Solvation is a key ingredient to describe interfacial electrochemical processes and can affect the relative stability of these intermediates. Here we present a comparative study on the nature of key intermediates of OER on TiO2, RuO2, and IrO2 (110) surfaces, by means of Density Functional Theory (DFT) calculations in conjunction with Ab-Initio Molecular Dynamics (AIMD). We first rationalize the nature of the species and the relative stability trends in vacuum. Then, we discuss the effect of including water solvation by means of static solvation schemes. The results indicate that -OO-H is preferred in place of -OOH for all surfaces considered, and -OH is preferred over -O-H except for RuO2. Finally, we investigated the nature of the catalyst/water interfaces as well as the interaction of intermediates with liquid water based on AIMD. On RuO2 -OH and -O-H display a very different interaction with water, resulting in distinct hydrogen bond networks [4]. Interestingly, -OO-H is quite rigid on RuO2, while it has a dynamic behavior on IrO2 as the proton is shared between the -OO species and a surface oxygen atom. This study provides critical insights on the role of solvation to the nature of key intermediates of OER, a key aspect for providing a fundamental understanding of OER on catalytic surfaces.
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.
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.
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.