2024-02-01 パシフィック・ノースウェスト国立研究所(PNNL)
◆研究者は、2Dの炭素ベース材料における材料のトポロジーとドーパントの存在が水素のバインディングエネルギーに与える影響を洞察するために、計算手法を使用しました。その結果、窒素原子が曲がったサイトに集積し、材料の水素貯蔵の傾向を調節することが示されました。
◆この研究結果は、水素貯蔵のための炭素ベース材料を設計する研究者にフレームワークを提供し、H2輸送の効果的なソリューションの創出を加速する助けになるでしょう。
＜関連情報＞
- https://www.pnnl.gov/publications/leveraging-curvature-nitrogen-doped-carbon-materials-hydrogen-storage
- https://onlinelibrary.wiley.com/doi/10.1002/smll.202310162
水素貯蔵のための窒素ドープ炭素材料の曲率の活用 Leveraging Curvature on N-Doped Carbon Materials for Hydrogen Storage
Peter S. Rice, Gabriel Lee, Brayden Schwartz, Tom Autrey, Bojana Ginovska
Small Published: 14 January 2024
DOI:https://doi.org/10.1002/smll.202310162
Abstract
Carbon sorbent materials have shown great promise for solid-state hydrogen (H2) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H2 at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N-doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D5d-C120, and C60, to extract and correlate the thermodynamic properties of active sites with varying degrees of sp2 hybridization (curvature). From the calculations and analysis, it is found that graphitic N-doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N-doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H2 storage.
