Cerium-promoted conversion of dinitrogen into high-energy-density material CeN_(6) under moderate pressure  

作　　者：Yuanyuan Wang Zhihui Li Shifeng Niu Wencai Yi Shuang Liu Zhen Yao Bingbing Liu 

机构地区：[1]State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,People’s Republic of China [2]Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications,School of Physics and Engineering,Henan University of Science and Technology,Luoyang 471023,People’s Republic of China [3]Laboratory of High Pressure Physics and Material Science(HPPMS),School of Physics and Physical Engineering,Qufu Normal University,Qufu,Shandong 273165,People’s Republic of China

出　　处：《Matter and Radiation at Extremes》2023年第3期55-64,共10页极端条件下的物质与辐射（英文）

基　　金：This work was supported financially by the National Key R&D Program of China(Grant Nos.2018YFA0305900 and 2018YFA0703404);the National Natural Science Foundation of China under Grant Nos.21905159,11634004,51320105007,11604116,and 51602124,the Program for Changjiang Scholars and Innovative Research Team in the University of the Ministry of Education of China under Grant No.IRT1132;the Higher Educational Youth Innovation Science and Technology Program Shandong Province(Grant No.2022KJ183);GHfund B(Grant No.202202026143).

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,P1-CeN_(6) possesses the lowest synthesis pressure of 32 GPa among layered metal polynitrides owing to the strong ligand effect of cerium.The layered structure of P1-CeN_(6) proposed here consists of novel N_(14) ring.To clarify the formation mechanism of P1-CeN_(6),the reaction path Ce+3N2→trans-CeN_(6)→P1-CeN_(6) is proposed.In addition,P1-CeN_(6) possesses high hardness(20.73 GPa)and can be quenched to ambient conditions.Charge transfer between cerium atoms and N_(14) rings plays a crucial role in structural stability.Furthermore,the volumetric energy density(11.20 kJ/cm^(3))of P1-CeN_(6) is much larger than that of TNT(7.05 kJ/cm^(3)),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.

关 键 词：stability CERIUM 

分 类 号：TG14[一般工业技术—材料科学与工程]