scholarly journals N2H: a novel polymeric hydronitrogen as a high energy density material

2015 ◽  
Vol 3 (8) ◽  
pp. 4188-4194 ◽  
Author(s):  
Ketao Yin ◽  
Yanchao Wang ◽  
Hanyu Liu ◽  
Feng Peng ◽  
Lijun Zhang
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Pressures ◽  
High Energy ◽  
High Energy Density ◽  
Structure Search ◽  
High Energy Density Material

Based on the first-principles structure search methodology, a hitherto unknown stable polymeric N2H phase is discovered at high pressures.

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.

Pressure-stabilized GdN6 with armchair-antiarmchair structure as a high energy density material

2021 ◽  
Author(s):  
Lulu Liu ◽  
Dinghui Wang ◽  
Shoutao Zhang ◽  
Haijun Zhang
Keyword(s):  
Energy Density ◽  
Materials Science ◽  
High Energy ◽  
Industrial Applications ◽  
Research Field ◽  
High Energy Density ◽  
Structure Search ◽  
High Energy Density Materials ◽  
High Energy Density Material ◽  
Active Research

The quest for high-energy-density materials is an active research field in materials science and industrial applications. Using the swarm-intelligence structure search method and first-principles calculations, we identify several hitherto unknown...

Metallic and anti-metallic properties of strongly covalently bonded energetic AlN5 nitrides

2019 ◽  
Vol 21 (22) ◽  
pp. 12029-12035 ◽  
Author(s):  
Zhao Liu ◽  
Da Li ◽  
Yan Liu ◽  
Tian Cui ◽  
Fubo Tian ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Hardness ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Covalently Bonded

Nitrogen-rich AlN5 with high energy density and high hardness has been predicted by the first principles calculations.

C8N12O8: A Promising Insensitive High-Energy-Density Material

2018 ◽  
Vol 18 (10) ◽  
pp. 6150-6154 ◽  
Author(s):  
Qian Wang ◽  
Yanli Shao ◽  
Ming Lu
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

Highly Efficient Conversion of Ammonia in Electricity by Solid Oxide Fuel Cells

2006 ◽  
Vol 3 (4) ◽  
pp. 499-502 ◽  
Author(s):  
N. J. J. Dekker ◽  
G. Rietveld
Keyword(s):  
Fuel Cells ◽  
Fuel Cell ◽  
Energy Density ◽  
High Pressures ◽  
Cell Voltage ◽  
Electrical Current ◽  
High Energy ◽  
Solid Oxide ◽  
High Energy Density ◽  
Oxide Fuel

Hydrogen is the fuel for fuel cells with the highest cell voltage. A drawback for the use of hydrogen is the low energy density storage capacity, even at high pressures. Liquid fuels such as gasoline and methanol have a high energy density but lead to the emission of the greenhouse gas CO2. Ammonia could be the ideal bridge fuel, having a high energy density at relative low pressure and no (local) CO2 emission. Ammonia as a fuel for the solid oxide fuel cell (SOFC) appears to be very attractive, as shown by cell tests with electrolyte supported cells (ESC) as well as anode supported cells (ASC) with an active area of 81cm2. The cell voltage was measured as function of the electrical current, temperature, gas composition and ammonia (NH3) flow. With NH3 as fuel, electrical cell efficiencies up to 70% (LHV) can be achieved at 0.35A∕cm2 and 60% (LHV) at 0.6A∕cm2. The cell degradation during 3000 h of operation was comparable with H2 fueled measurements. Due to the high temperature and the catalytic active Ni∕YSZ anode, NH3 cracks at the anode into H2 and N2 with a conversion of >99.996%. The high NH3 conversion is partly due to the withdrawal of H2 by the electrochemical cell reaction. The remaining NH3 will be converted in the afterburner of the system. The NOx outlet concentration of the fuel cell is low, typically <0.5ppm at temperatures below 950°C and around 4ppm at 1000°C. A SOFC system fueled with ammonia is relative simple compared with a carbon containing fuel, since no humidification of the fuel is necessary. Moreover, the endothermic ammonia cracking reaction consumes part of the heat produced by the fuel cell, by which less cathode cooling air is required compared with H2 fueled systems. Therefore, the system for a NH3 fueled SOFC will have relatively low parasitic power losses and relative small heat exchangers for preheating the cathode air flow.

Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

2016 ◽  
Vol 120 (24) ◽  
pp. 4249-4255 ◽  
Author(s):  
Changhyeok Choi ◽  
Hae-Wook Yoo ◽  
Eun Mee Goh ◽  
Soo Gyeong Cho ◽  
Yousung Jung
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

scholarly journals Carbon-doped K4 nitrogen: A novel high energy density material

2011 ◽  
Vol 506 (4-6) ◽  
pp. 175-178 ◽  
Author(s):  
Bin Wen ◽  
Seiichi Takami ◽  
Yoshiyuki Kawazoe ◽  
Tadafumi Adschiri
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Carbon Doped ◽  
High Energy Density Material
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