Identifying a highly efficient molecular photocatalytic CO2 reduction system via descriptor-based high-throughput screening
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Hydrogen-bonded organic frameworks for photocatalytic synthesis of hydrogen peroxide
Photocatalysis provides a sustainable and environment-friendly strategy to produce H2O2, yet the catalytic efficiency of H2O2 overall photosynthesis (O2 + 2H2O → 2H2O2) needs to be further improved, especially in the absence of additional cocatalysts, photosensitizers and sacrificial agents. Here we find that hydrogen-bonded organic frameworks can serve as photocatalysts for H2O2 overall photosynthesis under the above-mentioned conditions. Specifically, we constructed a donor–acceptor hydrogen-bonded organic framework that exhibits a high photocatalytic activity for H2O2 overall photosynthesis, with a production rate of 681.2 μmol g-1 h-1. The control experiments and theoretical calculation revealed that the hydrogen-bonded organic frameworks with donor–acceptor structures can not only accelerate the charge separation and transfer but also optimize the reaction pathways, which significantly boosts the photocatalytic efficiency in H2O2 overall photosynthesis. This work provides insights into the design and development of efficient photocatalysts for overall H2O2 photosynthesis.
Photo-assisted technologies for environmental remediation
Industrial processes can lead to air and water pollution, particularly from organic contaminants such as toluene and antibiotics, posing threats to human health. Photo-assisted chemical oxidation technologies leverage light energy to mineralize these contaminants. In this Review, we discuss the mechanisms and efficiencies of photo-assisted advanced oxidation processes for wastewater treatment and photothermal technologies for air purification. The integration of solar energy enhances degradation efficiency and reduces energy consumption, enabling more efficient remediation methods. We evaluate the technological aspects of photo-assisted technologies, such as photo-Fenton, photo-persulfate activation, photo-ozonation and photoelectrochemical oxidation, emphasizing their potential for practical applications. Finally, we discuss the challenges in scaling up photo-assisted technologies for specific environmental remediation needs. Photo-assisted technologies have demonstrated effectiveness in environmental remediation, although large-scale applications remain constrained by high costs. Future potential applications of photo-assisted technologies will require that technology selection be tailored to specific pollution scenarios and engineering processes optimized to minimize costs.
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.
The design space of E(3)-equivariant atom-centred interatomic potentials
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