铈
起爆
爆速
Atom(片上系统)
催化作用
化学
密度泛函理论
环境压力
高压
金属
材料科学
物理化学
化学工程
热力学
计算化学
无机化学
有机化学
爆炸物
嵌入式系统
工程类
物理
计算机科学
作者
Yuanyuan Wang,Zhihui Li,Shifeng Niu,Wencai Yi,Shuang Liu,Zhen Yao,Bingbing Liu
摘要
Synthesis pressure and structural stability are two crucial factors for highly energetic materials, and recent investigations have indicated that cerium is an efficient catalyst for N2 reduction reactions. Here, we systematically explore Ce–N compounds through first-principles calculations, demonstrating that the cerium atom can weaken the strength of the N≡N bond and that a rich variety of cerium polynitrides can be formed under moderate pressure. Significantly, P1̄-CeN6 possesses the lowest synthesis pressure of 32 GPa among layered metal polynitrides owing to the strong ligand effect of cerium. The layered structure of P1̄-CeN6 proposed here consists of novel N14 ring. To clarify the formation mechanism of P1̄-CeN6, the reaction path Ce + 3N2 → trans-CeN6 → P1̄-CeN6 is proposed. In addition, P1̄-CeN6 possesses high hardness (20.73 GPa) and can be quenched to ambient conditions. Charge transfer between cerium atoms and N14 rings plays a crucial role in structural stability. Furthermore, the volumetric energy density (11.20 kJ/cm3) of P1̄-CeN6 is much larger than that of TNT (7.05 kJ/cm3), and its detonation pressure (128.95 GPa) and detonation velocity (13.60 km/s) are respectively about seven times and twice those of TNT, and it is therefore a promising high-energy-density material.
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