高效氢气存储材料的发展对于推进氢能经济和实现美国能源部汽车应用目标（6.5 wt%和50 g H2/L）至关重要。我们展示了铁ocene修饰的共价有机框架（COFs）用于氢气存储的计算研究。遵循Multi-binding Sites United in Covalent-Organic Framework（MSUCOF）方法，我们引入了MSUCOF-4-FeCp，该材料通过将铁ocene（FeCp2）基团引入IRCOF-102中设计而成。值得注意的是，该材料在298 K和700 bar条件下实现了优异的性能，其质量吸容量为18.0 wt%，体积吸容量为72.6 g H2/L。该材料表现出最佳的结合能（15-20 kJ/mol），确保了在实际条件下高存储能力和可交付的氢气。本工作确立了铁ocene功能化作为COFs中贵金属掺杂的一种经济有效的替代方案。
英文摘要：
The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H<sub>2</sub>/L for automotive applications. We present a computational study of ferrocene-functionalized covalent organic frameworks (COFs) for hydrogen storage. Following the <b>M</b>ulti-binding <b>S</b>ites <b>U</b>nited in <b>C</b>ovalent-<b>O</b>rganic <b>F</b>ramework (MSUCOF) approach, we introduce MSUCOF-4-FeCp, designed by incorporating ferrocene (FeCp<sub>2</sub>) moieties into IRCOF-102. Notably, it achieves exceptional performance with gravimetric and volumetric uptakes of 18.0 wt% and 72.6 g H<sub>2</sub>/L at 298 K and 700 bar. The material exhibits optimal binding energies (15-20 kJ/mol) ensuring both high storage capacity and deliverable hydrogen under practical conditions. This work establishes ferrocene functionalization as a cost-effective alternative to precious metal incorporation in COFs.
Scalable covalently functionalized black phosphorus hybrids for broadspectrum virucidal activity
Freie Universität Berlin（柏林自由大学）；Federal Institute for Material Research and Testing (BAM)（联邦材料研究与测试研究所）；College of Veterinary Medicine, Kansas State University（堪萨斯州立大学兽医学院）；Forschungszentrum für Elektronenmikroskopie und Gerätezentrum BioSupraMol, Freie Universität Berlin（柏林自由大学电子显微镜研究中心及BioSupraMol设备中心）
Covalent Adsorption of functional groups on [N]-carbophenes
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene. 3-carbophene is a member of a novel class of two-dimensional covalent organic framework, [N]-carbophenes (carbophenes). Using a high throughput method, we computed the formation energies and conduction properties of 3-, 4-, 5-, and 6-carbophenes with hydroxyl (OH), carbonyl (CO), nitro (NO $_2$ ), amine (NH $_2$ ), carboxyl (COOH) functional groups replacing hydrogen terminating agents. Five hundred and nine structures with randomly …
