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Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts
Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena.
A catalyst-coated diaphragm assembly to improve the performance and energy efficiency of alkaline water electrolysers
Alkaline water electrolysers are ideal for gigawatt-scale hydrogen production due to the usage of non-precious metal and low-cost raw materials. However, their performances are modest with the separated electrode and diaphragm structure which can date back to more than 100 years ago. Here we report a catalyst-coated diaphragm assembly to improve the performance of alkaline water electrolysers. The transport resistance of OH– ions is reduced and the electrochemical surface area of catalysts is enlarged by more than forty fold, representing more than 40% increase in hydrogen production rate or as much as 16% reduction in energy consumption. The electrolyser with our catalyst-coated diaphragm assembly delivers current densities as high as 1 A cm−2 at 1.8 V or 2 A cm−2 at 2 V and shows good stability after more than 1000 hours of operation. Therefore, the catalyst-coated diaphragm assembly route is promising for the development of high-performance and efficient alkaline water electrolysers.
A short review on green H2 production by aqueous phase reforming of biomass derivatives
Due to high energy content and environmentally friendly attributes, hydrogen is regarded as an ideal energy carrier, serving as a viable alternative to fossil fuels. Steam reforming of fossil fuels is currently the dominant source of hydrogen production with negative environmental impacts, therefore aqueous phase reforming (APR) of biomass derivatives represents an attractive method for green hydrogen production due to its relatively mild operating temperatures and carbon neutrality. This work provides an overview of the types of catalysts employed in the APR process and their pros and cons regarding their performance and operating conditions. Effects of various catalyst supports, e.g., alloy oxides, composite active metals and ceria, and feedstocks, on performance of the catalysts in APR are also discussed. Recent advances and challenges in APR are summarized into several aspects, (1) doping metals/inorganics into support, (2) structural manipulation and defect induction to support, (3) synthesis of single-atom catalysts, (4) development of more eco-friendly processes or catalysts. The present review can provide guidance for prospective development of efficient catalysts and supports for APR of biomass derivatives for green H2 production.
Site-designed dual-active-center catalysts for co-catalysis in advanced oxidation processes
Advanced Oxidation Processes (AOPs) are promising for treating persistent pollutants, yet challenges arise due to the step-wise oxidants activation process, which traditional single-active-center catalysts struggle to facilitate effectively. Recently, dual-active-center catalysts have emerged as a solution by enabling synergistic reactions. This review covers advances in these catalysts, their co-catalytic mechanisms, and applications in electro-Fenton, photocatalytic, peroxymonosulfate-, and pollutant-as-electron-donor based Fenton-like processes, along with active site design considerations and future challenges.
Heart regeneration from the whole-organism perspective to single-cell resolution
Cardiac regenerative potential in the animal kingdom displays striking divergence across ontogeny and phylogeny. Here we discuss several fundamental questions in heart regeneration and provide both a holistic view of heart regeneration in the organism as a whole, as well as a single-cell perspective on intercellular communication among diverse cardiac cell populations. We hope to provide valuable insights that advance our understanding of organ regeneration and future therapeutic strategies.
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