Plasmant’s Post

𝐄𝐥𝐞𝐜𝐭𝐫𝐨𝐜𝐡𝐞𝐦𝐢𝐬𝐭𝐫𝐲 𝐠𝐨𝐞𝐬 𝐬𝐦𝐚𝐥𝐥, 𝐯𝐞𝐫𝐲 𝐬𝐦𝐚𝐥𝐥, 𝐚𝐭 𝐭𝐡𝐞 𝐬𝐢𝐧𝐠𝐥𝐞-𝐚𝐭𝐨𝐦 𝐥𝐞𝐯𝐞𝐥! This recent paper from a consortium of universities in the US offers a new strategy to prepare single-atom reactive sites for CO2 reduction. This allows for understanding the role and reactivity of an element such as Fe, Co, Ni, Cu, Ru, Rh, Pd and Pt. One of the outcomes is the demonstration that single Nickel atoms offer the best selectivity for the production of carbon monoxide. Read more about their approach and findings here https://brnw.ch/21wCjod #Electrochemistry #NanoElectrochemistry #CatalystDiscovery #ElectrochemicalResearch #Electrocatalysis

Our new paper by Manyi Yang, me, and Prof. Michele Parrinello is now available online in Nature Catalysis! We used NN potentials and enhanced sampling techniques to unveil the reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process. Our simulations revealed that surface imides rapidly react with the incoming ammonia molecules, leading to the formation of a few diffusive, almost liquid-like interfacial layers. This new dynamic steady-state activated by the reagents allows the complex steps that lead to ammonia cracking. We suggest that improved catalytic systems can be designed by properly engineering this dynamic interfacial state. https://lnkd.in/deEGzD3d

⚛ 🔥 Check out our latest article published in The Journal of Physical Chemistry A 🔥 ⚛ The Open Access article is available here:  https://lnkd.in/eZU-3bDy As iron powder nowadays attracts research attention as a carbon-free, circular energy carrier, molecular dynamics simulations can be used to better understand the mechanisms of liquid iron oxidation at elevated temperatures. We assess the impact of different reactive force fields (ReaxFFs) on liquid iron-oxygen system properties, revealing significant differences, underscoring the need for an improved ReaxFF to enhance our understanding of the mechanisms involved in liquid iron oxidation. This work is a result from a great collaboration with Efstratios Kritikos, Andrea Giusti, Marie-Aline Van Ende, Adri van Duin and XiaoCheng Mi Thermo-Fluids Engineering (TFE) at TU Eindhoven Imperial College London Seoul National University Penn State University #metalfuels #metalenergycarrier #ironfuel #MECRE

Prof. Chen Changlun and his team's development of cobalt-doped nickel hydroxide bipolar electrodes and non-noble metal catalysts represents a significant breakthrough in water electrolysis technology for hydrogen production. The innovation tackles longstanding issues with traditional alkaline electrolyzers, such as their inefficiency with fluctuating renewable energy sources and problematic hydrogen/oxygen mixing under high pressure. 1. **Advanced Materials**: By using a one-step electrodeposition method to create cobalt-doped flexible nickel hydroxide bipolar electrodes on carbon cloth, the team enhanced conductivity and electronic storage, reducing parasitic oxygen production. This innovation addresses the core limitations of traditional nickel hydroxide electrodes. 2. **Non-Noble Metal Catalysts**: The development of molybdenum-doped nickel-cobalt phosphide and plasma-induced iron composite cobalt oxide bifunctional electrodes ensures high durability and activity. This advancement is crucial for separating hydrogen and oxygen production, which enhances safety and efficiency. 3. **Enhanced LDH Electrodes**: Utilizing non-thermal plasma technology to fabricate nitrogen-doped nickel-cobalt LDH and nitrogen-doped reduced graphene oxide/nickel-cobalt LDH electrodes significantly improved capacity and conductivity. This solves the typical issues of limited capacity and poor stability associated with LDH electrodes. ### Key Questions and Insights: - **Industrial Scalability**: How will these laboratory advancements transition to large-scale production? The practical aspects of scaling and cost-efficiency need thorough examination.    - **Integration with Renewable Energy**: Given the mismatch issue with fluctuating renewable sources, how will these advanced materials perform in real-world renewable energy scenarios? - **Environmental Impact**: While the use of non-noble metals is promising, what are the long-term environmental impacts of cobalt-doped electrodes, and how sustainable are these materials? Prof. Chen Changlun’s team's work aligns with global advances, marking a significant step toward industrial hydrogen production. Yet, the journey from lab to industrial application involves navigating technical, economic, and environmental challenges. How can we ensure these innovations contribute effectively to a sustainable energy future? #HydrogenProduction #RenewableEnergy #AdvancedMaterials

Novel two-step electrolysis of water proposed for hydrogen production

INTERVIEW | Start-up founded by Nobel Prize winner promises to revolutionise #hydrogen industry with new solid-state #storage material H2MOF is utilising new field of metal organic framework chemistry to create low-cost crystalline structures with huge internal surface areas that can store and release #H2 molecules using less energy than compression or liquefaction #innovation #MOF #technology #cleanhydrogen https://lnkd.in/e7EM-_Vv

Our new review article recently got published in "International Journal of Energy Research". This review provides recent research trends on synthesis and electrochemical performance of ZIF-8 and ZIF-67 based hybrid nanocomposite for application in supercapacitors, focusing on three-electrode and two-electrode setups. Check it out. Link: https://lnkd.in/gdDv3FX8 Thank you all the authors !! Kisan Chhetri, PhD Jyotendra Kunwar Debendra Acharya Roshan Mangal Bhattarai

Congratulation to my PhD student Federico Bertin for this article onthe electrochemical characterization of the impact of thick calcium carbonate scales. And all the best for your starting career

"Ammonia decomposition on lithium imide surfaces has been intensively investigated owing to its potential role in a sustainable hydrogen-based economy. Here, through advanced molecular dynamics simulations of ab initio accuracy, we show that the surface structure of the catalyst changes on exposure to the reactants and a dynamic state is activated. It is this highly fluctuating state that is responsible for catalysis and not a well-defined static catalytic centre. In this activated environment, a series of reactions that eventually leads to the release of N2 and H2 molecules becomes possible. Once the flow of reagent is terminated, the imide surface returns to its pristine state. We suggest that by properly engineering this dynamic interfacial state one can design improved catalytic systems." https://lnkd.in/gbu4KU9U

I'm thrilled to share that our latest paper has been published in ACS Catalysis: "Implementing the Blowers–Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-Field Microkinetic Modeling for Catalytic Methane Partial Oxidation." In this study, we explored the use of the Blowers-Masel Approximation (BMA) as a less data-intensive alternative to the Brønsted−Evans−Polanyi Relation (BEP) for heterogeneous catalysis. The BMA simplifies the modification of reaction barriers based on reaction enthalpies by requiring only the intrinsic activation energy. We implemented the BMA in Cantera and developed a workflow with Reaction Mechanism Generator (RMG), which allows for automatic and more realistic catalyst screening compared to traditional methods. This approach sets the stage for subsequent DFT calculations for catalysts of interest. Many thanks to my incredible collaborator, Emily Mazeau, and my advisor, Richard West, for their unwavering support and invaluable contributions to this paper. I also want to extend my gratitude to National Energy Research Scientific Computing Center (NERSC) and Research Computing at Northeastern University for providing the essential resources that made this work possible. Read the full paper here: https://lnkd.in/eS3-YKu9 #HeterogeneousCatalysis #MethanePartialOxidation #MicroKineticModeling #ReactionEngineering #CatalystDesign