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Synthesizing method of metal cyclo-N5-salt

A metal salt and ring technology, applied in the field of compounds, can solve problems that hinder the application of high energy density materials

Inactive Publication Date: 2019-03-08
LINYI UNIVERSITY
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] So far, no N that can exist at normal temperature and pressure has been synthesized. 5 ˉAnionic metal salts, which greatly hinder their application as high energy density materials

Method used

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Embodiment Construction

[0015] The present invention will be described in detail below in combination with specific embodiments.

[0016] For the most stable structure of a compound at a given pressure, the enthalpy of formation per atom is calculated using the following formula:

[0017] h f (CuN x )=[H(CuN x )-H(CuN 3 )-(x-3)H(N 2 ) / 2] / (x+1)

[0018] where H f is the enthalpy of formation per atom, H is the calculated enthalpy of one chemical unit per compound, CuN x and CuN 3 The enthalpy H is calculated by the CALYPSO method to search for the lowest energy structure at the set pressure. for N 2 , known structures with Pa-3 symmetry are considered to have a lower enthalpy of formation in the molecular nitrogen phase in the pressure range from 0 to 100 GPa.

[0019] The present invention studies CuN x The energy stability of the system at high pressure was calculated for various CuN x The enthalpy of formation of a compound in the pressure range from 0 to 100 GPa, as figure 1shown. Cu...

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Abstract

The invention discloses a synthesizing method of metal cyclo-N5-salt. For a most stable structure of a compound at certain pressure, a formation enthalpy of every atom is computed according to a formula represented as: Hf(CuNx)=[H(CuNx)-H(CuN 3 )-(x-3)H(N2) / 2] / (x+1), wherein Hf refers to the formation enthalpy of every atom, H refers to a computation enthalpy of a chemical unit of every compound,and the enthalpies H of the CuNx and the CuN3 is obtained by computing lowest energy structures searched by CALYPSO at set pressure. The synthesizing method of the metal cyclo-N5-salt has the advantages that CuN5 which is provided with N5<-> anions and capable of existing stably in a normal-temperature and normal-pressure condition can be synthesized by taking Cu(N3)2 as a precursor.

Description

technical field [0001] The invention belongs to the technical field of compounds and relates to a synthetic ring N 5 ˉ Metal salt method. Background technique [0002] The cyclic pentazole N 5 ˉ The design and synthesis of compounds has become a research hotspot. Recently, different types of annular N 5 ˉ Compound: (N 5 ) 6 (H 3 O) 3 (NH 4 ) 4 Cl, [Na(H 2 O)(N 5 ) 2 ]·2H 2 O,[M(H 2 O) 4 (N 5 ) 2 ]·4H 2 O, (M=Mn, Fe, Co, and Zn), [Mg(H 2 O) 6 (N 5 ) 2 ]·4H 2 O), and 3D metal-organic framework complexes [Na 8 (N 5 ) 8 (H 2 O) 3 ] n . However, these N 5 ˉ All compounds contain energy-free ions or groups to enhance the stability of the compound, thereby reducing the energy density. To increase the energy density of materials, it is necessary to design pentazolium salt complexes with minimal non-energy components. It is best to use only metal cations or H + to stabilize the ring N 5 ˉ anion. Recently, Professor Hu Bingcheng and his colleagu...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): C01B21/06
CPCC01B21/0625C01P2004/01C01P2006/40
Inventor 王晓丽李建福
Owner LINYI UNIVERSITY
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