Synthesis and Hydrogen Adsorption Simulation of Carbonized Hyper-Cross-Linked Polymers Derived from Various Green Flavonoid Monomers.
様々なグリーンフラボノイドモノマー由来の炭化ハイパークロスリンクポリマーの合成と水素吸着シミュレーション (AI 翻訳)
Jiahao Cheng, Xingxing Cheng, Zhiqiang Wang, Wenlong Wang
🤖 gxceed AI 要約
日本語
フラボノイド系モノマーからハイパークロスリンクポリマーを合成・炭化し、水素吸蔵能を実験と分子シミュレーションで評価。実験では最大0.86 wt%の水素吸着量を達成。シミュレーションでは炭化過程や細孔形成、吸着挙動を解明し、77Kで5.32 wt%の予測値を得た。持続可能な水素貯蔵材料設計への知見を提供。
English
A series of hyper-cross-linked polymers derived from renewable flavonoid monomers were synthesized, carbonized, and evaluated for hydrogen storage via experiment and molecular simulation. Experimental maximum hydrogen uptake reached 0.86 wt% at 298 K and 80 bar. Simulations elucidated carbonization pathways, pore formation, and predicted up to 5.32 wt% at 77 K, approaching DOE targets. This work provides mechanistic insights for designing sustainable hydrogen adsorbents.
Unofficial AI-generated summary based on the public title and abstract. Not an official translation.
📝 gxceed 編集解説 — Why this matters
日本のGX文脈において
水素貯蔵技術は日本の水素基本戦略やグリーン成長戦略において重要な位置を占める。本研究成果は、バイオマス由来材料を用いた低環境負荷な水素貯蔵材料の開発に資する可能性がある。
In the global GX context
Hydrogen storage is a key challenge in global energy transition and decarbonization. This study presents an eco-friendly material approach using renewable flavonoids, offering mechanistic insights that could guide the design of sustainable storage media. The results are relevant to DOE targets and global hydrogen infrastructure development.
👥 読者別の含意
🔬研究者:Provides a combined experimental-simulation framework for carbonized flavonoid-based HCPs and hydrogen adsorption mechanisms, useful for materials design.
📄 Abstract（原文）
Solid-state hydrogen storage offers advantages such as high volumetric density, mild operating conditions, and the potential for ultrapure hydrogen release. Here, a series of hyper-cross-linked polymers (HCPs) were synthesized from various renewable flavonoid monomers via the Friedel-Crafts reaction and subsequently carbonized, thereby enhancing graphitization and hierarchical porosity. Experimentally, apigenin-derived HCPs achieved a maximum hydrogen uptake of 0.86 wt % at 298 K and 80 bar. Complementary molecular simulations (ReaxFF-based molecular dynamics, density functional theory, and Grand Canonical Monte Carlo) were employed to elucidate the carbonization pathways, pore formation, and adsorption behavior. The simulations revealed that carbonization proceeds via C-O bond cleavage, dehydration, and condensation into naphthalene-like and graphitic microdomains. Density functional theory (DFT) simulations indicate the maximum hydrogen adsorption energy at the seven-membered ring and hexa-heptagonal junction. The GCMC simulations indicate that the daidzein-derived HCPs reproduced the experimental trends and predicted hydrogen uptakes up to 5.32 wt % at 77 K and 80 bar, approaching the U.S. Department of Energy target for onboard storage. This work demonstrates that carbonized flavonoid-based HCPs are promising, ecofriendly hydrogen adsorbents and provides mechanistic insights to guide the rational design of sustainable, high-performance storage materials.
🔗 Provenance — このレコードを発見したソース
- semanticscholar https://doi.org/10.1021/acsami.6c00635first seen 2026-06-18 06:10:31
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