Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.224
Publication date: 28th August 2024
Ammonia (NH₃) is a crucial feedstock used across many sectors, ranging from the production of fertilizers to fine chemicals, and it is also a promising hydrogen carrier for decarbonizing hard-to-abate sectors. An alternative to its main production route, the Haber-Bosch process, is the electrochemical reduction of nitrate (NO₃⁻), which is a pervasive water pollutant. Cu-based electrodes have demonstrated excellent activity and selectivity towards ammonia, preventing undesired pathways such as dinitrogen (N₂) production. However, the cathodic potentials applied during operation induce significant reconstructions on the electrode, which are exacerbated by nitrate's strong oxidizing nature [1,2], thus adding substantial challenges to their accurate modelling and understanding. In this presentation, I will discuss our advances in elucidating the reaction mechanism of nitrate reduction to ammonia on Cu-based catalysts. To this end, we first mapped the complete reaction network, including key adsorbed intermediates such as nitrite (NO₂*), nitrogen (N*), and hydroxylamine (NH₂OH*). Then, by using ab-initio methods based on Density Functional Theory, we obtained the full energy profile including all intermediates and relevant transition states. These elements were wrapped up into a transient-state microkinetic model to identify the dominant reaction pathways and assess the influence of both the reaction environment (including solvent, pH, and electric potential) and the catalyst's history. This study paves the way for a comprehensive understanding of complex reaction networks and their interactions with the reaction environment.
This work was possible thanks to the generous computing resources provided by the high-performance computing clusters Turgalium (AtomS) and MareNostrum 5 (QHS-2024-2-0034). Turgalium belongs to Extremadura Research Centre for Advanced Technologies (CETA-CIEMAT), funded by the European Regional Development Fund. CETA-CIEMAT belongs to CIEMAT and the Government of Spain.
Exp 442/2024 Financiado por el Mecanismo de Recuperación y Resiliencia.
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.