scholarly journals Density Functional Theory Calculations on Nitrated Boroxines as Possible High Energy-Density Materials

2017 ◽  
Vol 117 (2) ◽  
pp. 27 ◽  
Author(s):  
Lisa M. Ina ◽  
David W. Ball
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Minimum Energy ◽  
Normal Modes ◽  
Density Functional Theory Calculations ◽  
Combustion Products ◽  
High Energy ◽  
High Energy Density ◽  
Energy Materials ◽  
Functional Theory

Density functional theory calculations were performed on a series of nitroboroxine molecules (cyclo-[BO]3-[NO2]xH3-x, x = 1 – 3) to determine their thermodynamic properties and assess them as potential high energy materials.  Minimum-energy geometries of four boroxine molecules were determined, along with their normal modes of vibration.  Analysis of the energies of the molecules and their possible decomposition and combustion products suggests an energy contact comparable to that of TNT.

scholarly journals A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength

2021 ◽  
Vol 23 (7) ◽  
pp. 4353-4364
Author(s):  
Qun Wei ◽  
Ying Yang ◽  
Alexander Gavrilov ◽  
Xihong Peng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Energy Density ◽  
Mechanical Strength ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
High Energy ◽  
High Energy Density ◽  
Two Dimensional ◽  
Functional Theory

The existence of a new two dimensional CN2 structure was predicted using ab initio molecular dynamics (AIMD) and density-functional theory calculations.

scholarly journals Density functional theory study of the Jahn-Teller effect in cobaltocene

2009 ◽  
Vol 81 (8) ◽  
pp. 1397-1411 ◽  
Author(s):  
Matija Zlatar ◽  
Carl-Wilhelm Schläpfer ◽  
Emmanuel Penka Fowe ◽  
Claude A. Daul
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Minimum Energy ◽  
Normal Modes ◽  
Coupling Coefficients ◽  
Functional Theory ◽  
Jahn Teller

A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.

scholarly journals DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges

2020 ◽  
Vol 22 (19) ◽  
pp. 10412-10425 ◽  
Author(s):  
Kevin Leung
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Lithium Batteries ◽  
Material Properties ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
Storage Devices ◽  
Dft Modelling

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.

scholarly journals Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Yong Youn ◽  
Bo Gao ◽  
Azusa Kamiyama ◽  
Kei Kubota ◽  
Shinichi Komaba ◽  
...  
Keyword(s):  
Density Functional ◽  
Cluster Formation ◽  
High Capacity ◽  
Density Functional Theory Calculations ◽  
High Energy ◽  
High Energy Density ◽  
Hard Carbon ◽  
Functional Theory ◽  
Nanometer Size ◽  
Li Ion

AbstractDevelopment of high-energy-density anode is crucial for practical application of Na-ion battery as a post Li-ion battery. Hard carbon (HC), though a promising anode candidate, still has bottlenecks of insufficient capacity and unclear microscopic picture. Usage of the micropore has been recently discussed, however, the underlying sodiation mechanism is still controversial. Herein we examined the origin for the high-capacity sodiation of HC, based on density functional theory calculations. We demonstrated that nanometer-size Na cluster with 3–6 layers is energetically stable between two sheets of graphene, a model micropore, in addition to the adsorption and intercalation mechanisms. The finding well explains the extended capacity over typical 300 mAhg−1, up to 478 mAhg−1 recently found in the MgO-templated HC. We also clarified that the MgO-template can produce suitable nanometer-size micropores with slightly defective graphitic domains in HC. The present study considerably promotes the atomistic theory of sodiation mechanism and complicated HC science.

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