材料科学
密度泛函理论
四唑
金属有机骨架
纳米技术
计算机科学
计算化学
物理化学
化学
有机化学
吸附
作者
Yang Zhang,Yongzhong Xing,Chao Wang,Rui Pang,Wei‐Wei Ren,Shan Wang,Zhimin Li,Yang Li,Wenchao Tong,Qian‐You Wang,Shuang‐Quan Zang
标识
DOI:10.1021/acsami.2c05252
摘要
Exploring novel hypergolic fuels for modern space propulsion is highly desired. However, the analysis and understanding of the structure and hypergolic performance at the molecular level are still insufficient. To understand the factors that dictate hypergolicity, we conducted a comparative study on a series of metal-organic frameworks (MOFs) characterized by the same topology but with varied ligand structures. The ignition delay (ID) time trend was found to be imidazole < triazole < tetrazole, and the rapid ID time was 8 ms. By combining experimental studies and density functional theory (DFT) calculations, we found that propargyl and cyanoborohydride groups that functioned as dual hypergolic triggers contributed to the hypergolicity, and a distinct electronic structure was detrimental to ID time. The structure-performance relationships presented herein can potentially provide some fundamental insights into the field of developing high-performance hypergolic fuels.
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