Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n

2012 ◽  
Vol 23 (6) ◽  
pp. 1837-1841 ◽  
Author(s):  
Weijie Chi ◽  
Lulin Li ◽  
Butong Li ◽  
Haishun Wu
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Density Functional Calculation ◽  
High Energy Density Compound

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

Computational insights into novel dicobalt polynitrogen: structure, stability, intermolecular interaction, and application

2017 ◽  
Vol 95 (6) ◽  
pp. 656-663
Author(s):  
Tingting Zhu ◽  
Ping Ning ◽  
Jinhui Peng ◽  
Xiuying Zhang ◽  
Lihong Tang
Keyword(s):  
Energy Density ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Energy Content ◽  
Energetic Material ◽  
High Energy ◽  
High Energy Density ◽  
Structure Stability ◽  
Chemical Hardness ◽  
Covalent Interaction

Previous studies have suggested that polynitrogen species are significant as potential candidates for superior energetic material. In this paper, the polynitrogen species of Co2(N5)4 were reasonably designed and studied by the density functional theory (DFT), and five isomers of Co2(N5)4 were selected. These species were explored in detail, including structure, stability, intermolecular interaction, and application. The five isomers, each with its own special structure feature, were stable enough based on the analysis of bond energy, chemical hardness, and aromaticity. Furthermore, the intermolecular interactions suggested the presence of a covalent interaction in the Co–Co and N–N bonds, the electronic delocalization in cyclo-N5, and the ionic feature in the Co–N bond. In addition, all of the title species held high-energy content. Compared with the known high energy density materials of HB(N5)3Be2(N5)3BH, energetic material of nitromethane, and famous nitramine explosive HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane), Co2(N5)4 holds a stronger advantage. The five Co2(N5)4 species were located at 27.8–35.8 kcal/mol per N2 unit, their energy densities were about 2.73 × 104 MJ/kg, and their mass densities were in the range of 2.60–2.74 g/cm3. Significantly, the 4-1 was the most stable, and its density was also the greatest among the five species. Thus, it has the most potential as a high energy density material.

Design and density functional theoretical study of three novel pyrazine-based high-energy density compounds

2011 ◽  
Vol 963 (1) ◽  
pp. 221-226 ◽  
Author(s):  
Wei-Peng Lai ◽  
Peng Lian ◽  
Tao Yu ◽  
Hai-Bo Chang ◽  
Yong-Qiang Xue
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Theoretical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Compounds

scholarly journals A General Self-Sacrifice Template Strategy to 3D Heteroatom-Doped Macroporous Carbon for High-Performance Potassium-Ion Hybrid Capacitors

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Junwei Li ◽  
Xiang Hu ◽  
Guobao Zhong ◽  
Yangjie Liu ◽  
Yaxin Ji ◽  
...  
Keyword(s):  
Energy Density ◽  
High Performance ◽  
Density Functional ◽  
High Energy ◽  
Potassium Ion ◽  
High Energy Density ◽  
Capacitance Performance ◽  
Hybrid Capacitors ◽  
Co Doped ◽  
Macroporous Carbon

AbstractPotassium-ion hybrid capacitors (PIHCs) tactfully combining capacitor-type cathode with battery-type anode have recently attracted increasing attentions due to their advantages of decent energy density, high power density, and low cost; the mismatches of capacity and kinetics between capacitor-type cathode and battery-type anode in PIHCs yet hinder their overall performance output. Herein, based on prediction of density functional theory calculations, we find Se/N co-doped porous carbon is a promising candidate for K+ storage and thus develop a simple and universal self-sacrifice template method to fabricate Se and N co-doped three-dimensional (3D) macroporous carbon (Se/N-3DMpC), which features favorable properties of connective hierarchical pores, expanded interlayer structure, and rich activity site for boosting pseudocapacitive activity and kinetics toward K+ storage anode and enhancing capacitance performance for the reversible anion adsorption/desorption cathode. As expected, the as-assembled PIHCs full cell with a working voltage as high as 4.0 V delivers a high energy density of 186 Wh kg−1 and a power output of 8100 W kg−1 as well as excellent long service life. The proof-of-concept PIHCs with excellent performance open a new avenue for the development and application of high-performance hybrid capacitors.

scholarly journals Beyond the local density approximation : improving density functional theory for high energy density physics applications.

2006 ◽  
Author(s):  
Ann Elisabet Mattsson ◽  
Normand Arthur Modine ◽  
Michael Paul Desjarlais ◽  
Richard Partain Muller ◽  
Mark P. Sears ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
High Energy ◽  
High Energy Density ◽  
Density Approximation ◽  
Functional Theory ◽  
High Energy Density Physics
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