CN107942256A - Battery performance Forecasting Methodology using phosphorus alkene as negative material - Google Patents
Battery performance Forecasting Methodology using phosphorus alkene as negative material Download PDFInfo
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Abstract
The present invention relates to a kind of battery performance Forecasting Methodology using phosphorus alkene as negative material.Comprise the following steps:Model construction:Determine the structure and relevant stable structured data of cell negative electrode material, determine different adsorption potentials of the alkali metal atom on negative material surface;Theoretical calculation:Carry out absorption of the alkali metal atom on negative material surface and calculate and migrate calculating;Interpretation of result:Calculated according to absorption as a result, obtaining absorption height, adsorption energy and the system deformation of different adsorption potentials;According to migration result of calculation, the migration activation energy of each transition state and the migration activation energy of each migration path are obtained;Battery performance is predicted:According to adsorption energy of the alkali metal atom on negative material surface, and with alkali metal atom itself combination can compared with, obtain the data of safety of battery;The deformation of system after alkali metal atom is adsorbed according to negative material, obtains the cycle life data of battery;According to migration activation energy of the alkali metal atom on negative material surface, the power intensity data of battery is obtained.
Description
Technical field
The present invention relates to battery technology field, and in particular to a kind of battery performance prediction side using phosphorus alkene as negative material
Method.
Background technology
The eighties in 19th century, lithium ion battery are developed, and commercialization puts goods on the market use, due to lithium ion battery
A series of excellent performances, have captured rapidly energy storage device field.At present, lithium ion battery is that modern energy storage field mainly uses
Energy storage device.However, reserves of the elemental lithium in nature are less, skewness and expensive, these prevent lithium
Ion battery develops to maximization direction.In addition, the negative material of commercial Li-ion battery is graphite mostly, had based on graphite
The storage lithium ability (372mAh/g) of limit, further improving for lithium ion battery specific capacity are restricted.
In addition, with the unprecedented development of battery system and extremely wide application, the performance prediction problem of battery system
It is one of the problem of battery system is the most key.Battery performance prediction be one compared with abstract concept, be relative to new battery, really
A fixed numerical value, battery performance prediction is by SOF (State Of Function functional statuses) this parameter evaluation battery
Performance it is fine or not.It is many to influence factor and the evaluation criterion of battery performance, and has certain relevance between these factors, because
This is, it is necessary to the method for correctly definition evaluation and detection battery performance.The method of traditional detection battery performance is to pass through battery
Pulse charge-discharge test, obtains the cycle-index of battery and the relation in service life, then according to the used discharge and recharge number of battery,
Infer the cycle-index of remaining battery, though this method can predict the performance of battery to a certain extent, due to not being with electricity
Main Basiss of the key parameter in pond as prediction battery performance, and predict that process steps are cumbersome, and prediction result error is larger.
The factor of influence battery performance is various, therefore it provides method that is a kind of simple and rapidly predicting battery performance
It is significant.
The content of the invention
For in the prior art the defects of, the present invention is intended to provide a kind of battery performance using phosphorus alkene as negative material is pre-
Survey method.Compared with prior art, Forecasting Methodology provided by the invention has the following advantages:(1) the method for the present invention calculate it is quick,
As a result it is accurate, experimental result not only can be verified and parse, but also exploitation and research offer that can be to battery be directly theoretical
Instruct.(2) substantial amounts of experiment material and instrument is not required in this method, has the advantages that low cost, high efficiency, free of contamination, saving
Human and material resources and financial resources, can promote the fast development of battery.(3) present invention can predict material as alkali metal electricity
The battery performance of pond anode, theoretical direction practice, promotes the exploitation of novel battery negative material.
For this reason, the present invention provides following technical solution:
In a first aspect, the present invention provides a kind of Forecasting Methodology of battery performance, comprise the following steps:Build battery cathode material
Expect structural model, obtain the rock-steady structure data of negative material;Negative material absorption alkali metal atom model is built afterwards, is carried out
Absorption of the alkali metal atom on negative material surface calculates and migration calculates, and then predicts battery performance.
In the further embodiment of the present invention, Forecasting Methodology specifically includes following step:Model construction:Determine battery
The structure and relevant stable structured data of negative material, determine different adsorption potentials of the alkali metal atom on negative material surface;Reason
By calculating:Carry out absorption of the alkali metal atom on negative material surface and calculate and migrate calculating;Interpretation of result:Calculated according to absorption
As a result, obtain absorption height, adsorption energy and the system deformation of different adsorption potentials;According to migration result of calculation, each transition is obtained
The migration activation energy of the migration activation energy of state and each migration path;Battery performance is predicted:According to alkali metal atom in negative material
The adsorption energy on surface, and with alkali metal atom itself combination can compared with, obtain the data of safety of battery;Inhaled according to negative material
The deformation of system after attached alkali metal atom, obtains the cycle life data of battery;According to alkali metal atom on negative material surface
Migration activation energy, obtain the power intensity data of battery.
In the further embodiment of the present invention, alkali metal atom includes one in lithium atom, sodium atom and potassium atom
Kind is a variety of.
In the further embodiment of the present invention, negative material selects phosphorus alkene.
In the further embodiment of the present invention, cellular crystal structure that phosphorus alkene is made of phosphorus atoms, by upper and lower
What two half storey phosphorus atoms formed, upper and lower interlamellar spacing isChoose lattice constant Periodically
In the case of boundary condition, calculate the substrate used and surpass born of the same parents for 3 × 3 phosphorus alkene, include 36 P atoms, define x-axis and be located at y-axis
In phosphorus alkene plane, z-axis takes perpendicular to phosphorus alkene surface, z-axis directionVacuum layer so that former with alkali metal between ignoring phosphorus alkene
Active force between son.
In the further embodiment of the present invention, alkali metal atom existing high symmetrical position bag in phosphorus alkene adsorption
Include:One or more in heart position, bridge location and top position.
In the further embodiment of the present invention, in theoretical calculation, the interaction to ion core and valence electron uses
Sew and add plane-wave method to describe, exchange correlation functional uses the PBE methods in local density functional, and parameter setting is plane wave
It can be 350eV to block, and the energy convergence of ion step is to produce k points in Monkhorst-Pack methods, and k points are set during calculating
For 5 × 5 × 1, iterative process energy convergence 1 × 10-4eV;Migration calculates and uses NEB algorithms.
In the further embodiment of the present invention, model construction uses MS softwares, and software for calculation uses VASP softwares.
Above-mentioned technical proposal provided by the invention has the following advantages:
(1) applicant has found by numerous studies:Compared with prior art, Forecasting Methodology provided by the invention has following excellent
Point:(1) the method for the present invention calculating is quick, result is accurate, not only can verify and parse experimental result, but also can be to battery
Exploitation provide direct theoretical direction with research.(2) substantial amounts of experiment material and instrument is not required in this method, have it is low into
Sheet, high efficiency, free of contamination advantage, save human and material resources and financial resources, can promote the fast development of battery.(3) this hair
The bright battery performance that can predict material as alkali metal battery anode, theoretical direction practice, promotes novel battery anode material
The exploitation of material.
(2) phosphorus alkene formed as a kind of orderly phosphorus atoms for being stripped out from black phosphorus, monoatomic layer, have direct band gap
Two-dimensional semiconductor material, there is cellular crystal;It is combined into, is had very high by upper and lower two half storey phosphorus atoms
Carrier concentration;When the thickness of phosphorus alkene is in 10nm, carrier mobility can reach 1000cm2·v-1·s-1;Therefore, phosphorus alkene is
A kind of very potential electrode material.
The additional aspect and advantage of the present invention will be set forth in part in the description, and will partly become from the following description
Obtain substantially, or recognized by the practice of the present invention.
Brief description of the drawings
Fig. 1 is the battery performance Forecasting Methodology flow chart using phosphorus alkene as negative material in the embodiment of the present invention;
Fig. 2 is absorption schematic diagram of the alkali metal atom in the embodiment of the present invention on phosphorus alkene surface;
Fig. 3 is migration path figure of the alkali metal atom in the embodiment of the present invention on phosphorus alkene surface;
Fig. 4 is adsorption energy (Δ E) and absorption of the alkali metal atom in phosphorus alkene surface diverse location in the embodiment of the present invention
Ratio (the Δ E/E of energy can be combined with alkali metal atom itselfc);
Fig. 5 is that the alkali metal atom in the embodiment of the present invention is adsorbed in phosphorus alkene surface P-P bond distance's largest deformation;
Fig. 6 is the alkali metal atom in the embodiment of the present invention in migration path and migration energy of the phosphorus alkene surface along H → B → H
Measure curve.
Embodiment
The embodiment of technical solution of the present invention will be described in detail below.Following embodiments are only used for clearer
Explanation technical scheme, therefore be only used as example, and be not intended to limit the protection scope of the present invention and limit the scope of the invention.
Experimental method in following embodiments, is conventional method unless otherwise specified.
Test material used, is to be commercially available from conventional reagent shop unless otherwise specified in following embodiments.
Quantitative test in following embodiments, is respectively provided with three repeated experiments, and data are the average value of three repeated experiments
Or mean+SD.
The present invention provides a kind of Forecasting Methodology of battery performance, comprises the following steps:
Model construction:Determine the structure and relevant stable structured data of cell negative electrode material, determine alkali metal atom negative
The different adsorption potentials of pole material surface.Wherein, alkali metal atom includes one kind or more in lithium atom, sodium atom and potassium atom
Kind;Negative material selects phosphorus alkene, the cellular crystal structure that phosphorus alkene is made of phosphorus atoms, by upper and lower two half storey phosphorus atoms
Composition, upper and lower interlamellar spacing isChoose lattice constantIn the situation of periodic boundary condition
Under, calculate the substrate used and surpass born of the same parents for 3 × 3 phosphorus alkene, include 36 P atoms, define x-axis and be located at y-axis in phosphorus alkene plane, z-axis
Perpendicular to phosphorus alkene surface, z-axis direction takesVacuum layer so that the effect between ignoring phosphorus alkene between alkali metal atom
Power;Alkali metal atom, there are 3 possible symmetrical positions of height, is respectively heart position (H), bridge location (B), top position in phosphorus alkene adsorption
(T)。
Theoretical calculation:Carry out absorption of the alkali metal atom on negative material surface and calculate and migrate calculating.Wherein, to ion
Real and valence electron interaction is using sewing plus plane-wave method describes, and exchange correlation functional is using in local density functional
PBE methods, it can be 350eV that parameter setting, which is that plane wave blocks, and the energy convergence of ion step is with Monkhorst-Pack
Method produces k points, and k points are arranged to 5 × 5 × 1 during calculating, iterative process energy convergence 1 × 10-4eV;Migration, which calculates, to be used
NEB algorithms
Interpretation of result:Calculated according to absorption as a result, obtaining absorption height, adsorption energy and the system deformation of different adsorption potentials;
According to migration result of calculation, the migration activation energy of each transition state and the migration activation energy of each migration path are obtained.
Battery performance is predicted:According to adsorption energy of the alkali metal atom on negative material surface, and with alkali metal atom itself
With reference to that can compare, the data of safety of battery is obtained;The deformation of system after alkali metal atom is adsorbed according to negative material, obtains electricity
The cycle life data in pond;According to migration activation energy of the alkali metal atom on negative material surface, the power density of battery is obtained
Data.In other words, by calculating absorption, migration of the alkali metal atom on phosphorus alkene surface, battery performance is predicted;Especially by
The calculating of one property principle, security, cycle life length and the power density size of battery are disclosed from microcosmic angle.
Preferably, model construction uses MS softwares, and software for calculation uses VASP softwares.
Illustrated with reference to embodiment:
Embodiment
The present invention provides a kind of Forecasting Methodology using phosphorus alkene as the battery performance of negative material, specific steps such as Fig. 1 institutes
Show:
(1) model construction
Using MS software Materials Visualizer module construction phosphorus alkene models, and by VESTA softwares by structure
Data file class switchs to * vasp file formats.Wherein, the cellular crystal structure that phosphorus alkene is made of phosphorus atoms, be by it is upper,
Lower two half storey phosphorus atoms composition, upper and lower interlamellar spacing isChoose lattice constantIn the cycle
Property boundary condition in the case of, calculating the substrate used as 3 × 3 phosphorus alkene surpasses born of the same parents, includes 36 P atoms, defines x-axis and y-axis position
In in phosphorus alkene plane, z-axis takes perpendicular to phosphorus alkene surface, z-axis directionVacuum layer, it is former with alkali metal between phosphorus alkene to ignore
Active force between son.
(2) calculating simulation
A. tetra- input files of INCAR, KPOINTS, POTCAR, POSCAR are set, using VASP by the knot in step 1
Structure optimizes, and obtains the rock-steady structure data file (CONTCAR) of crystal.Calculating lattice constant used and consistent accreditation
Experiment value error in 2%, interaction to ion core and valence electron using sewing plus plane-wave method (PAW) describes,
Exchange correlation functional uses the PBE methods in local density functional (LDA), and it can be 350eV that plane wave, which blocks, the energy that ion walks
Convergence is to produce k points in Monkhorst-Pack methods, and k points are arranged to 5 × 5 × 1 during calculating, the convergence of iterative process energy
Standard 1 × 10-4eV。
B. by CONTCAR renamed as POSCAR, determine alkali metal atom (lithium atom, sodium atom, potassium atom) in phosphorus alkene
The absorption position on surface, as shown in Figure 2;There are 3 possible symmetrical positions of height, difference in phosphorus alkene adsorption for alkali metal atom
For heart position (H), bridge location (B), top position (T);Then absorption calculating is carried out, after obtaining stable structure, parameter is analyzed, is wrapped
Include adsorption energy Δ E, P-P bond distance's largest deformation.
C. migratory route is selected, migration calculating (setting IMAGES=04, SPRING=-5), choosing are carried out using NEB algorithms
The H-B-H migration paths shown in Fig. 3 are selected, analysis result, calculates migration activation energy.
(3) result treatment and analysis
A. by rock-steady structure after VESTA software display optimizations, the absorption of comparative analysis alkali metal atom on phosphorus alkene surface and
Caused P-P bond distance's largest deformation;
B. the adsorption energy and adsorption energy for calculating alkali metal atom in phosphorus alkene surface diverse location are tied with alkali metal atom itself
Close the ratio of energy;
C. different alkali metal atoms are drawn in the migration path on phosphorus alkene surface and migrate energy curve, calculate alkali metal original
Son activates energy in phosphorus alkene surface migration.
(4) battery performance is predicted
The comparative analysis integrated to absorption migration of the alkali metal on phosphorus alkene surface, specifies the change of microstructure to electricity
The influence of pond performance, show that phosphorus alkene has higher security and cycle life, larger work(as kalium ion battery negative material
Rate, theoretical method is provided for the research and development of heavy-duty battery.
During calculating simulation is carried out, the adsorption gauge of atom is carried out in its different high symmetrical position respectively to phosphorus alkene surface
Calculate, it can be respectively 1.63eV, 1.113eV, 0.934eV that inspection information, which obtains lithium, sodium, the potassium atom combination of itself, alkali metal atom
If the combination energy between less than two alkali metal atoms of adsorption energy on negative material surface, shows in adsorption process, alkali gold
Belong to atom to be easier to be combined with itself, form dendrite in negative material surface aggregation, electrolyte membrance may be punctured, caused
Short circuit, battery security are low.Fig. 4 be alkali metal atom phosphorus alkene surface H positions, B, the adsorption energy of T (potassium atom at T not
Absorption), data can be seen that adsorption energy of the alkali metal atom on phosphorus alkene surface is more than the combination energy of alkali metal atom itself in figure,
Illustrate that alkali metal atom is not easily formed cluster during phosphorus alkene adsorption, the wherein adsorption energy of potassium atom and alkali metal is former
The ratio that son itself combines energy is maximum, therefore higher as the kalium ion battery security of anode using phosphorus alkene.
The intensity of variation of geometry is smaller before and after negative material absorption alkali metal, illustrates that negative material was used in battery
The constant ability of holding original structure is stronger in journey, i.e. the high rate performance of battery is higher, and cycle life is longer.It can be seen by Fig. 5
It is Li-phosphorus alkene system to go out alkali metal atom in the structure change degree that phosphorus alkene surface same position is adsorbed>Na- phosphorus alkene systems>
K- phosphorus alkene systems, in the case of using phosphorus alkene as negative material, the cycle life of battery is lithium ion battery from low to high<Sodium
Ion battery<Kalium ion battery.
Diffusion energy barrier of the alkali metal atom on negative material surface is smaller, and it is easier in negative material diffusion into the surface to illustrate,
That is the power density of battery is high, beneficial to battery fast charging and discharging.It will be appreciated from fig. 6 that when Li, Na, K atom on phosphorus alkene surface along H → B
During Path Migration, required migration activation energy very little, be respectively 0.090eV, 0.045eV, 0.029eV, illustrate each configuration it
Between can be spontaneous carry out configuration differentiation.Li → Na → K, migration activation energy of the adatom on phosphorus alkene surface are gradually reduced, say
It is bright that alkali metal atom is more and more easily spread in phosphorus alkene surface migration with the increase of atomic number, i.e., cell power density from
Low to high is lithium ion battery<Sodium-ion battery<Kalium ion battery.
Battery performance Forecasting Methodology provided by the invention using phosphorus alkene as negative material has the following advantages:(1) this hair
Bright method calculates that quick, result is accurate, not only can verify and parse experimental result, and can be to battery exploitation and research
Direct theoretical direction is provided.(2) substantial amounts of experiment material and instrument is not required in this method, has low cost, high efficiency, nothing
The advantages of pollution, save human and material resources and financial resources, can promote the fast development of battery.(3) present invention can predict
Battery performance of the material as alkali metal battery anode, theoretical direction practice, promotes the exploitation of novel battery negative material.
In the description of this specification, reference term " one embodiment ", " some embodiments ", " example ", " specifically show
The description of example " or " some examples " etc. means specific features, structure, material or the spy for combining the embodiment or example description
Point is contained at least one embodiment of the present invention or example.In the present specification, schematic expression of the above terms is not
It must be directed to identical embodiment or example.Moreover, particular features, structures, materials, or characteristics described can be in office
Combined in an appropriate manner in one or more embodiments or example.In addition, without conflicting with each other, the skill of this area
Art personnel can be tied the different embodiments or example described in this specification and different embodiments or exemplary feature
Close and combine.
Although the embodiment of the present invention has been shown and described above, it is to be understood that above-described embodiment is example
Property, it is impossible to limitation of the present invention is interpreted as, those of ordinary skill in the art within the scope of the invention can be to above-mentioned
Embodiment is changed, changes, replacing and modification.
Claims (8)
1. a kind of Forecasting Methodology of battery performance, it is characterised in that comprise the following steps:
Cell negative electrode material structural model is built, obtains the rock-steady structure data of negative material;Negative material absorption is built afterwards
Alkali metal atom model, carries out absorption of the alkali metal atom on negative material surface and calculates and migrate calculating, and then predicts battery
Performance.
2. the Forecasting Methodology of battery performance according to claim 1, it is characterised in that specifically include following step:
Model construction:Determine the structure and relevant stable structured data of cell negative electrode material, determine alkali metal atom in anode material
Expect the different adsorption potentials on surface;
Theoretical calculation:Carry out absorption of the alkali metal atom on negative material surface and calculate and migrate calculating;
Interpretation of result:Calculated according to absorption as a result, obtaining absorption height, adsorption energy and the system deformation of different adsorption potentials;According to
Result of calculation is migrated, obtains the migration activation energy of each transition state and the migration activation energy of each migration path;
Battery performance is predicted:Combined according to adsorption energy of the alkali metal atom on negative material surface, and with alkali metal atom itself
It can compare, obtain the data of safety of battery;The deformation of system after alkali metal atom is adsorbed according to negative material, obtains battery
Cycle life data;According to migration activation energy of the alkali metal atom on negative material surface, the power intensity data of battery is obtained.
3. the Forecasting Methodology of battery performance according to claim 2, it is characterised in that:
The alkali metal atom includes the one or more in lithium atom, sodium atom and potassium atom.
4. the Forecasting Methodology of battery performance according to claim 2, it is characterised in that:
The negative material selects phosphorus alkene.
5. the Forecasting Methodology of battery performance according to claim 4, it is characterised in that:
The cellular crystal structure that the phosphorus alkene is made of phosphorus atoms, is made of, levels upper and lower two half storey phosphorus atoms
Spacing isChoose lattice constant
In the case of periodic boundary condition, calculate the substrate used and surpass born of the same parents for 3 × 3 phosphorus alkene, include 36 P atoms, define x
Axis is located in phosphorus alkene plane with y-axis, and z-axis takes perpendicular to phosphorus alkene surface, z-axis directionVacuum layer so that ignore phosphorus alkene it
Between active force between alkali metal atom.
6. the Forecasting Methodology of battery performance according to claim 5, it is characterised in that:
The alkali metal atom existing high symmetrical position in the phosphorus alkene adsorption includes:In heart position, bridge location and top position
It is one or more.
7. the Forecasting Methodology of battery performance according to claim 2, it is characterised in that:
In the theoretical calculation, interaction to ion core and valence electron is exchanged and closed using sewing plus plane-wave method describes
Join functional and use PBE methods in local density functional, it can be 350eV that parameter setting, which is that plane wave blocks, the energy that ion walks
Convergence is to produce k points in Monkhorst-Pack methods, and k points are arranged to 5 × 5 × 1 during calculating, the convergence of iterative process energy
Standard 1 × 10-4eV;Migration calculates and uses NEB algorithms.
8. according to the Forecasting Methodology of claim 1~7 any one of them battery performance, it is characterised in that:
The model construction uses MS softwares, and the software for calculation uses VASP softwares.
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