Computational Screening Of Non-copper-based Catalysts For Electrochemical CO2 Reduction Reaction

Computational Screening Of Non-copper-based Catalysts For Electrochemical CO2 Reduction ReactionSamira Siahrostami aa Associate Professor, Department of Chemistry, Simon Fraser UniversityMaterials for Sustainable Development Conference (MATSUS)Proceedings of MATSUS Spring 2024 Conference (MATSUS24)#AI - Automation and Nanomaterials (machine learning, artificial intelligence, robotics, accelerated discovery)Barcelona, Spain, 2024 March 4th - 8thOrganizers: Ivan Infante and Oleksandr VoznyyInvited Speaker, Samira Siahrostami, presentation 301DOI: https://doi.org/10.29363/nanoge.matsus.2024.301Publication date: 18th December 2023Currently, researchers are exploring copper-based catalysts as the most effective agents for electrochemical CO2 reduction reactions (CO2RR) that convert carbon dioxide into valuable hydrocarbons like methane, ethylene, and ethanol. However, copper catalysts are susceptible to restructuring and degradation, prompting the quest for alternative catalyst families not based on copper that facilitate CO2RR. Our approach involves employing high-throughput Density Functional Theory (DFT) calculations to systematically explore a diverse materials space, expediting the identification of catalyst materials that outperform copper in CO2RR. In this presentation, I will elaborate on the application of robust high-throughput DFT calculations to screen an extensive library of unconventional materials, including perovskites, transition metal nitrides, and metal-organic frameworks. In the computational screening of perovskites, we place a particular emphasis on screening a massive library of ABO3 Perovskites based on their electrochemical and thermochemical stability to minimize the restructuring and degradation under CO2RR operating pH and electrode potentials. I will discuss the valuable insights gained from these investigations. References:[1] Yohannes, A.G.; Lee, C.; Talebi, P.; Mok, D.H.; Karamad, M.; Back, S.; Siahrostami, S.[2] Nwsou, U.; Siahrostami, S.© FUNDACIO DE LA COMUNITAT VALENCIANA SCITOnanoGe 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.nanoGe Fall MeetingnanoGe Fall Meeting (NFM) is a multiple symposia conference celebrated yearly and 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.nanoGe Spring MeetingThis conference is a unique series of symposia focused on advanced materials preparation and fundamental properties and their applications, in fields such as renewable energy (photovoltaics, batteries), lighting, semiconductor quantum dots, 2-D materials synthesis and semiconductors fundamentals, bioimaging, etc.International Conference on Hybrid and Organic PhotovoltaicsInternational 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 OptoelectronicsThe 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 OptoelectronicsThe 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.

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