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NCC presenting the success story
NCC Spain
💡A RES Success Story about overcoming CO poisoning in Pt catalysts💡
📋 "Fight the CO poisoning on the catalysts to improve the performance in different chemical environments", part of Andoni Ugartemendia's thesis and led by Elisa Jimenez and J.M. Mercero from UPV/EHU - Donostia International Physics Center (DIPC)
CO poisoning consists in the strong binding of CO to catalyst active sites, blocking them and reducing the efficiency of catalytic reactions. However, this can be overcome with Pt-based nanocatalysts alloyed with Ge and using 2D supports.
🖥️ Thanks to RES supercomputer hashtag#MareNostrum5, the team investigated how composition, size, and support interactions influence catalytic behaviour using global optimization techniques, electronic structure analysis, and evaluated the catalytic activity.
The research yielded the following conclusions:
🔹Ge doping conferes Pt clusters remarkable CO poisoning resistance.
🔹The catalytic performance strongly depends on Ge content.
🔹 For CO oxidation, alloying Pt clusters with Ge creates a bifunctional system with distinct active sites (Pt for CO, Ge for O₂), avoiding competition or overbinding
🔹When deposited on 2D surfaces, metal-support interactions stabilize Pt and PtGe clusters and enable to tune their electronic structure and catalytic performance for hydrogen oxidation reaction (HOR). Combined with Ge alloying, it even makes CO adsorption unfavorable in systems like Pt₅Ge₅
Additionally, they obtained powerful and potential implications of these findings:
🔹Ge is revealed as a powerful alloying agent to improve the selectivity and sintering resistance of Pt-based nanocatalysts.
🔹The electronic properties of pure and doped Pt catalysts can be tailored through size, composition and support, offering a powerful way to fine-tune catalytic behavior for target reactions.
🔹While oxophilic sites hinder oxygen reduction activity in acidic media, the combination of Ge alloying and 2D support materials shows excellent potential for improving hydrogen oxidation reaction (HOR) performance.
CLIENT/USER PROFILE:
Researchers and scientists in the field of catalysis, materials science, and chemistry, particularly those involved in the development of new catalysts and the study of their properties.
IMPACT:
The project has the potential to significantly impact the development of more efficient and selective catalysts for various chemical reactions, including those relevant to energy applications.
BENEFITS:
Understanding CO poisoning and its mitigation: The project provides valuable insights into the mechanisms of CO poisoning and how it can be overcome using Pt-based nanocatalysts alloyed with Ge and 2D supports.
Development of new catalysts with improved performance: The results of the project identify new catalysts with enhanced CO tolerance and catalytic activity, which can be used in various applications.
Advancements in computational catalysis: The project demonstrates the power of computational tools, such as global optimization techniques and electronic structure analysis, in understanding complex catalytic processes.
KEY POINTS BEFORE AGREEING ON THE PROJECT:
Clear objectives: Defining the project's goals, including the specific research questions to be addressed and the expected outcomes.
Computational resources: Ensuring access to sufficient computational resources, such as the MareNostrum5 supercomputer, to perform the required simulations.
Interdisciplinary collaboration: Collaborating with experts from various fields, including catalysis, materials science, and computational chemistry, to ensure the project's success.
TECHNICAL/SCIENTIFIC CHALLENGE:
The project faced the challenge of understanding the complex interactions between CO and Pt-based catalysts, and how to mitigate CO poisoning.
SOLUTION:
The team utilized global optimization techniques, electronic structure analysis, and catalytic activity evaluation on the MareNostrum5 supercomputer to investigate the effects of Ge alloying and 2D supports on Pt-based catalysts. The simulations revealed that Ge doping confers Pt clusters remarkable CO poisoning resistance, and that the catalytic performance strongly depends on Ge content. The results also showed that alloying Pt clusters with Ge creates a bifunctional system with distinct active sites, and that metal-support interactions can be used to tune the electronic structure and catalytic performance of Pt and PtGe clusters.
📷 Illustrative image made by Maddi Astigarraga Bergara
