CN108021784B - Prediction method for photo-generated active oxygen species of nano metal oxide - Google Patents

Prediction method for photo-generated active oxygen species of nano metal oxide Download PDF

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CN108021784B
CN108021784B CN201711247991.3A CN201711247991A CN108021784B CN 108021784 B CN108021784 B CN 108021784B CN 201711247991 A CN201711247991 A CN 201711247991A CN 108021784 B CN108021784 B CN 108021784B
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李雪花
张丽丽
姚烘烨
陈景文
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Dalian University of Technology
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Abstract

A method for predicting species of active oxygen generated by nanometer metal oxide light-induced belongs to the technical field of ecological risk evaluation. And constructing a primitive cell structure of the metal oxide, optimizing the primitive cell structure, and calculating the energy band parameters of the metal oxide. Based on Brus formula, the relation between the energy band parameter and the particle size of the nano metal oxide is established. And predicting the types of the nanometer metal oxides with different crystal forms and different particle sizes in the water phase to generate the ROS by comparing the energy band parameters with the oxidation-reduction potential required for generating the ROS. The method established by the invention can quickly predict the types of ROS (reactive oxygen species) generated by nanometer metal oxides with different crystal forms and different particle sizes in a water phase; the method has low cost, is simple, convenient and quick, and can save the manpower, the expense and the time required by the experimental test; the light-induced generation ROS prediction model established by the invention can provide necessary data base for the ecological risk evaluation of the existing nano metal oxide and the safety design of the novel nano metal oxide.

Description

Prediction method for photo-generated active oxygen species of nano metal oxide
Technical Field
The invention relates to a method for predicting species of active oxygen generated by nanometer metal oxide light, belonging to the technical field of ecological risk evaluation.
Background
The unique photochemical property of nano metal oxide makes it used as new catalyst and bactericide and widely used in industry [1-2 ]. The nanometer metal oxide generates active Oxygen Species (ROS) with strong oxidizing property by light, which is the main reason of the catalytic and bactericidal performance [3-4 ]. In addition, nano-metal oxides may enter the water body during its life cycle, posing a potential threat to aquatic ecosystems [5-6 ]. This is because when intracellular ROS concentrations are outside the controlled range of antioxidant defense systems, ROS can damage normal intracellular lipids, proteins and DNA molecules, causing cell damage and even triggering cytotoxicity [7 ]. Therefore, the generation of ROS is considered as an important parameter for determining the photocatalytic reaction characteristics, antibacterial activity and cytotoxicity of nano metal oxides.
The kind of ROS generated by the nanometer metal oxide due to light is closely related to the energy of incident light and the electronic structure of the nanometer metal oxide. When the energy of the incident light is equal to or exceeds the energy gap value (E) of the nano metal oxideg) Hour, price zone top (E)V) Excited by the electron absorption photon above and then transits to the conduction band bottom (E)C) At the same time, holes are generated in the valence band. Electrons in the conduction band and holes in the valence band have high reducibility and oxidizability respectively. Electrons in the conduction band may be O2Reduction to O2 ·-[8](ii) a Holes in the valence band may abstract H2Generation of electrons in O into H2O2[9]Can also capture H2O/OH-In (2) electron generation OH 8][10]Depriving O2/O2 ·-Electron generation in1O2[8][11]. In addition, when the band gap value of the nano metal oxide is larger than 0.97eV, the nano metal oxide is photoexcited to an excited triplet state, and reacts with3O2Combine to generate1O2. By comparing the band parameters of the nano-metal oxide with the oxidation-reduction potential (E) of the generated ROS0) The type of ROS generated by the nano metal oxide can be judged.
At present, the ROS test method mainly comprises the following steps: high Performance Liquid Chromatography (HPLC), fluorescence spectroscopy (FL), and electron spin resonance spectroscopy (EPR). On the one hand, ROS have high reactivity, short lifetime, and low steady-state concentration, which need to be verified by various detection methods. On the other hand, the crystal form of the nano metal oxide is various, and the type and level of generating ROS are different for the nano metal oxide with the same crystal form and without the particle size. It is impractical to test the types and levels of ROS generated by different crystal forms and different particle sizes of nano metal oxides one by using experimental methods. Therefore, it is necessary to construct a method for predicting the ROS (reactive oxygen species) generated by the light of the nano metal oxides with different crystal forms and different particle sizes by adopting a calculation simulation method based on the primitive cell structure of the metal oxide.
Disclosure of Invention
The invention provides a method for quickly and efficiently predicting ROS (reactive oxygen species) generated by nanometer metal oxide light. Firstly, constructing a primitive cell structure of the metal oxide, optimizing the primitive cell structure, and calculating the energy band parameters of the metal oxide. Secondly, establishing the relation between the energy band parameter and the particle size of the nano metal oxide based on the Brus formula. And finally, predicting the types of the nanometer metal oxides with different crystal forms and different particle sizes in the water phase to generate the ROS by comparing the energy band parameters with the oxidation-reduction potential required for generating the ROS. The method can provide necessary basic data for ecological risk evaluation of the nano metal oxide and safety design of the novel nano metal oxide.
The technical scheme of the invention is as follows:
a prediction method of ROS (reactive oxygen species) generated by nanometer metal oxide light comprises the following steps:
firstly, constructing a primitive cell structure of metal oxide, optimizing the primitive cell structure, and calculating energy band parameters of the metal oxide;
constructing a primitive cell structure of the metal oxide, and then carrying out geometric optimization on the primitive cell structure; after geometric optimization, comparing a calculated value of a lattice constant of the primitive cell structure with an experimental value, and controlling a relative error within 5%; calculating the energy band parameters of the metal oxide by adopting a hybridization functional;
the fitting result of the calculated energy gap value and the experimental energy gap value is as follows:
Eg(Exp.)＝1.189Eg(Cal.)+0.005，r2＝0.954 (1)
wherein E isg(Exp.) represents the experimental energy gap value, Eg(Cal.) represents the calculated energy gap value; the result shows that the calculated energy gap value has good linear relation with the experimental energy gap value (see figure 1), which indicates that the hybrid functional is suitable for different crystal forms of metal oxidesEnergy band parameter calculation. And substituting the calculated energy gap value of the metal oxide into the fitting relational expression (1) for further correction.
Calculating the conduction band bottom (E) of the metal oxide according to the formula (2)C) And the price belt top (E)V)：
Figure BDA0001491082060000031
Wherein E isCRepresents conduction band bottom (eV), EVRepresenting the valence band top (eV), χoxideRepresents the electronegativity (eV) of the metal oxide, and PZZP represents the Zeta potential (eV) of the metal oxide.
Secondly, by using Brus formula, nano metal oxide E is establishedg(R)、EC(R)、EVQuantitative relationship of (R) to particle size (R):
Figure BDA0001491082060000032
Figure BDA0001491082060000033
Figure BDA0001491082060000034
Eg(R) is the energy gap value of the nanoparticle, eV;
EC(R) is the conduction band bottom of the nanoparticle, eV;
EV(R) is the valence band top of the nanoparticle, eV;
r is the radius of the nano-particles, nm;
Eg(R ═ infinity) is the energy gap value of the bulk material, eV;
EC(R ═ infinity) is the conduction band bottom of the bulk material, eV;
EV(R ═ infinity) is the valence band top of the bulk material, eV;
h is Planck constant, 6.62606896 × 10-34J·s；
Figure BDA0001491082060000041
Is the reduced mass of the nanoparticles and,
Figure BDA0001491082060000042
and
Figure BDA0001491082060000043
effective masses of electrons and holes, respectively;
Figure BDA0001491082060000044
in (1),
Figure BDA0001491082060000045
the constant of the Planck is reduced,
Figure BDA0001491082060000046
is the second derivative at the bottom of the conduction band;
Figure BDA0001491082060000047
in (1),
Figure BDA0001491082060000048
second derivative at the top of the valence band;
finally, the Absolute Vacuum electrode (AVS) is used as a reference, and the types of the nanometer metal oxide generating ROS in the aqueous phase by light are predicted by comparing the energy band parameters with the oxidation-reduction potential required for generating the ROS. In an aqueous solution: (i) dissolved oxygen/superoxide anion pair (O)2/O2 ·-) The oxidation-reduction potential of the nano metal oxide is-4.30 eV, and when the potential of photo-generated electrons of the nano metal oxide is more than-4.30 eV, the system converts O into2Reduction to O2 ·-(ii) a (ii) Water/hydrogen peroxide electric pair (H)2O/H2O2) The redox potential of the nano metal oxide is-6.28 eV, when the potential of the nano metal oxide photogenerated hole is less than-6.28 eV,system H2Oxidation of O to H2O2(ii) a (iii) Water/hydroxyl radical pair (H)2O/. OH) has an oxidation-reduction potential of-7.04 eV, and a hydroxyl ion/hydroxyl radical pair (OH)-OH) is-7.35 eV, and when the potential of the nano metal oxide photogenerated hole is less than-7.04 eV and-7.35 eV, the system respectively converts H2O is oxidized to OH, OH is oxidized-Oxidized to OH; (iiii) singlet oxygen/dissolved oxygen couple: (1O2/O2) Has an oxidation-reduction potential of-6.70 eV, and a singlet oxygen/superoxide anion pair: (1O2/O2 ·-) The redox potential of the nano metal oxide is-5.47 eV, which shows that when the potential of the nano metal oxide photogenerated hole is less than-6.70 eV and less than-5.47 eV, O is respectively generated in the system2Oxidation to1O2Introducing O2 ·-Oxidation to1O2(ii) a In addition, when the nano metal oxide has EgNano metal oxides can also be generated above 0.97eV1O2. Based on the judgment standard and the relation between the energy band parameter and the particle size established by combining the Brus formula, the types of the ROS generated by the nanometer metal oxides with different crystal forms and different particle sizes in the water phase can be predicted.
The metal oxide comprises 16 different crystal forms of titanium dioxide (rutile and anatase types), silicon dioxide (alpha-cristobalite, beta-cristobalite, alpha-quartz, beta-quartz and super-quartz types), aluminum oxide, cerium dioxide, cuprous oxide, germanium dioxide, lanthanum oxide, magnesium oxide, tin oxide, zinc oxide and zirconium oxide.
The invention has the beneficial effects that: the method established by the invention can quickly predict the types of ROS (reactive oxygen species) generated by nanometer metal oxides with different crystal forms and different particle sizes in a water phase; the method has low cost, is simple, convenient and quick, and can save the manpower, the expense and the time required by the experimental test; the light-induced generation ROS prediction model established by the invention can provide necessary data base for the ecological risk evaluation of the existing nano metal oxide and the safety design of the novel nano metal oxide.
Drawings
FIG. 1 is a graph comparing calculated values and measured values of energy gaps of 16 kinds of metal oxides.
FIG. 2 is 20nm rutile TiO2TEMP-1O2EPR spectrum of the adduct (TEMP:2,2,6, 6-tetramethylpiperidine).
FIG. 3 is 50nm rutile TiO2TEMP-1O2EPR spectrum of adduct.
FIG. 4 is 20nm anatase TiO2EPR spectrum of the DMPO-OH adduct in suspension (DMPO:5, 5-dimethyl-1-pyrrole nitroxide).
FIG. 5 is 50nm anatase TiO2EPR spectrum of the DMPO-. OH adduct in suspension.
Detailed Description
The following further describes a specific embodiment of the present invention with reference to the drawings and technical solutions.
Example 1
Random given of 20nmCu2O, predicting the energy gap value E thereofg。
First, Cu was constructed2And the protocell structure of O is geometrically optimized by using VASP 5.4.1, and the errors of the lattice constants (a, b and c) after optimization are respectively 0.91%, 0.91% and 0.91%, and are all less than 5%. Calculation of E Using hybrid functional (HSE06)g(bulk)1.73eV, corrected for E 'of equation (1)'g(bulk)2.06 eV. According to the second derivative of the conduction band bottom and the valence band top, m is calculated* e -＝3.88m0，m* h +＝1.64m0，m0＝9.11×10-31And (kg). Substituting R20 nm and the above band parameters into equation (3) yields Eg(R＝20)2.06 eV. Review of literature [12]Experimental determination of 20nmCu2Energy gap value E of OgThe calculated value of the energy gap is substantially consistent with the experimental value when the energy gap is 2.04 eV. The relationship between the nano metal oxide energy band parameter and the particle size established based on the invention can be used for predicting the energy band parameters of nano metal oxides with different particle sizes.
Example 2
Random given of 20nm rutile TiO2Predicting itWhether or not photo-generation is possible in the aqueous phase1O2。
First, the TiO is constructed2The protocell structure of (1) is geometrically optimized by using VASP 5.4.1, and the errors of lattice constants (a, b and c) after optimization are respectively 1.47%, 1.47% and 0.34%, which are all less than 5%. Calculation of E Using hybrid functional (HSE06)g(bulk)3.02eV, corrected for E 'of equation (1)'g(bulk)3.60 eV. Consult TiO2The electronegativity was 5.81eV, and the above value was substituted into the formula (2), to obtain EV(bulk)-7.61 eV. According to the second derivative of the conduction band bottom and the valence band top, m is calculated* e -＝1.53m0，m* h +＝12.07m0，m0＝9.11×10-31And (kg). Substituting R20 nm and the above band parameters into equation (3) and equation (5) yields Eg(R＝20)＝3.60eV，EV(R＝20)＝-7.61eV。Eg(R＝20)＝3.60eV>0.97eV，EV(R＝20)＝-7.61eV<-6.70eV<5.47eV, indicating 20nm rutile TiO2Can be generated by the three pathways described above under (iiii)1O2。
On the basis of theoretical prediction, 20nm rutile TiO with the concentration of the prepared dispersion liquid of 1mg/mL2By using the electronic self-resonance (EPR) technology, a finely split signal peak (1:1:1) is observed on an EPR spectrogram (see figure 2), which indicates that1O2And (4) generating. The predicted results are consistent with the experimental tests.
Example 3
Random given of 50nm rutile TiO2Predicting whether it can be photo-generated in aqueous phase1O2。
First, the TiO is constructed2The protocell structure of (1) is geometrically optimized by using VASP 5.4.1, and the errors of lattice constants (a, b and c) after optimization are respectively 1.47%, 1.47% and 0.34%, which are all less than 5%. E was calculated using the hybrid functional (HSE06)g(bulk)3.02eV, corrected for E 'of equation (1)'g(bulk)3.60 eV. Consult TiO2The electronegativity was 5.81eV, and the above value was substituted into the formula (2), to obtain EV(bulk)-7.61 eV. According to the bottom of the guide beltThe second derivative of the summit of the sum-valence band is calculated to m* e -＝1.53m0，m* h +＝12.07m0，m0＝9.11×10-31And (kg). Substituting R of 50nm and the above band parameters into equation (3) and equation (5) yields Eg(R＝50)＝3.60eV，EV(R＝50)＝-7.61eV。Eg(R＝50)＝3.60eV>0.97eV，EV(R＝50)＝-7.61eV<-6.70eV<5.47eV, indicating 50nm rutile TiO2Can be generated by the three pathways in (iiii)1O2。
On the basis of theoretical prediction, 50nm rutile TiO with the concentration of 1mg/mL of dispersion liquid is prepared2By using the electronic self-resonance (EPR) technique, a finely split signal peak (1:1:1) is observed on an EPR spectrogram (see figure 3), which indicates that1O2And (4) generating. The predicted results are consistent with the experimental tests.
Example 4
Random setting of 20nm anatase TiO2It is predicted whether or not OH can be photo-generated in the aqueous phase.
First, the TiO is constructed2The protocell structure of (1) is geometrically optimized by using VASP 5.4.1, and the errors of lattice constants (a, b and c) after optimization are respectively 1.19%, 1.19% and 2.26%, and are all less than 5%. E was calculated using the hybrid functional (HSE06)g(bulk)3.17eV, E 'corrected by equation (1)'g(bulk)3.77 eV. Consult TiO2The electronegativity was 5.81eV, and the above value was substituted into the formula (2), to obtain EV(bulk)-7.70 eV. According to the second derivative of the conduction band bottom and the valence band top, m is calculated* e -＝2.01m0，m* h +＝2.92m0，m0＝9.11×10-31And (kg). Substituting R20 nm and the above band parameters into equation (5) yields EV(R＝20)＝-7.70eV。EV(R＝20)＝-7.70eV<-7.35eV<7.04eV, indicating 20nm anatase TiO2OH can be produced by two routes in (iii) above.
On the basis of theoretical prediction, 20nm anatase type with the concentration of 1mg/mL of dispersion liquid is preparedTiO2Using the electronic resonance-free technique (EPR), a finely split signal (1:2:2:1) was observed on the EPR spectrum (see FIG. 4), indicating the presence of OH. The predicted results are consistent with the experimental tests.
Example 5
Random setting of 50nm anatase TiO2It is predicted whether or not OH can be photo-generated in the aqueous phase.
First, the TiO is constructed2The protocell structure of (1) is geometrically optimized by using VASP 5.4.1, and the errors of lattice constants (a, b and c) after optimization are respectively 1.19%, 1.19% and 2.26%, and are all less than 5%. E was calculated using the hybrid functional (HSE06)g(bulk)3.17eV, E 'corrected by equation (1)'g(bulk)3.77 eV. Consult TiO2The electronegativity was 5.81eV, and the above value was substituted into the formula (2), to obtain EV(bulk)-7.70 eV. According to the second derivative of the conduction band bottom and the valence band top, m is calculated* e-＝2.01m0，m* h+＝2.92m0，m0＝9.11×10-31And (kg). Substituting R50 nm and the above band parameters into equation (5) yields EV(R＝50)＝-7.70eV。EV(R＝50)＝-7.70eV<-7.35eV<7.04eV, indicating 50nm anatase TiO2OH can be produced by two routes in (iii) above.
On the basis of theoretical prediction, 50nm anatase TiO with the concentration of 1mg/mL of dispersion liquid is prepared2Using the electronic resonance-free technique (EPR), a finely split signal (1:2:2:1) was observed on the EPR spectrum (see FIG. 5), indicating the presence of OH. The predicted results are consistent with the experimental tests.

Claims (2)

1. A method for predicting active oxygen species generated by nanometer metal oxide light is characterized by comprising the following steps:
firstly, constructing a primitive cell structure of metal oxide, optimizing the primitive cell structure, and calculating energy band parameters of the metal oxide;
constructing a primitive cell structure of the metal oxide, and then carrying out geometric optimization on the primitive cell structure; after geometric optimization, comparing a calculated value of a lattice constant of the primitive cell structure with an experimental value, and controlling a relative error within 5%; calculating the energy band parameters of the metal oxide by adopting a hybridization functional;
the fitting result of the calculated energy gap value and the experimental energy gap value is as follows:
Eg(Exp.)＝1.189Eg(Cal.)+0.005，r2＝0.954(1)
wherein E isg(Exp.) represents the experimental energy gap value, Eg(Cal.) represents the calculated energy gap value; substituting the calculated energy gap value of the metal oxide into the fitting relational expression (1) for further correction;
calculating the conduction band bottom E of the metal oxide according to the formula (2)CAnd valence band top EV：
Figure FDA0002961574740000011
Wherein E isCRepresenting the bottom of the tape guide, EVRepresenting the top of the valence band, xoxideRepresents the electronegativity of the metal oxide, and PZZP represents the Zeta potential of the metal oxide;
secondly, by using Brus formula, nano metal oxide E is establishedg(R)、EC(R)、EVQuantitative relationship of (R) to particle size R:
Figure FDA0002961574740000012
Figure FDA0002961574740000013
Figure FDA0002961574740000014
Eg(R) is the energy gap value of the nanoparticle, eV;
EC(R) is the conduction band bottom of the nanoparticle, eV;
EV(R) is the valence band top of the nanoparticle, eV;
r is the radius of the nano-particles, nm;
Eg(R ═ infinity) is the energy gap value of the bulk material, eV;
EC(R ═ infinity) is the conduction band bottom of the bulk material, eV;
EV(R ═ infinity) is the valence band top of the bulk material, eV;
h is Planck constant, 6.62606896 × 10-34J·s；
Figure FDA0002961574740000021
Is the reduced mass of the nanoparticles and,
Figure FDA0002961574740000022
and
Figure FDA0002961574740000023
effective masses of electrons and holes, respectively;
Figure FDA0002961574740000024
in (1),
Figure FDA0002961574740000025
the constant of the Planck is reduced,
Figure FDA0002961574740000026
Figure FDA0002961574740000027
is the second derivative at the bottom of the conduction band;
Figure FDA0002961574740000028
in (1),
Figure FDA0002961574740000029
second derivative at the top of the valence band;
finally, by taking an absolute vacuum electrode as a reference and comparing the energy band parameter with the oxidation-reduction potential required for generating the active oxygen species, predicting the type of the active oxygen species generated by the nanometer metal oxide in the aqueous phase by light; in an aqueous solution: (i) dissolved oxygen/superoxide anion couple O2/O2 ·-The oxidation-reduction potential of the nano metal oxide is-4.30 eV, and when the potential of photo-generated electrons of the nano metal oxide is more than-4.30 eV, the system converts O into2Reduction to O2 ·-(ii) a (ii) Water/hydrogen peroxide couple H2O/H2O2The oxidation-reduction potential of the nano metal oxide is-6.28 eV, and when the potential of a photogenerated hole of the nano metal oxide is less than-6.28 eV, the system converts H into2Oxidation of O to H2O2(ii) a (iii) Water/hydroxyl radical couple H2The redox potential of O/. OH is-7.04 eV, hydroxyl ion/hydroxyl radical pair OH-The redox potential of OH is-7.35 eV, and when the potential of the nano-metal oxide photogenerated hole is less than-7.04 eV and-7.35 eV, the system converts H to2O is oxidized to OH, OH is oxidized-Oxidized to OH; (iiii) singlet oxygen/dissolved oxygen couple1O2/O2Has an oxidation-reduction potential of-6.70 eV, and a singlet oxygen/superoxide anion pair1O2/O2 ·-The redox potential of the nano metal oxide is-5.47 eV, which shows that when the potential of the nano metal oxide photogenerated hole is less than-6.70 eV and less than-5.47 eV, O is respectively generated in the system2Oxidation to1O2Introducing O2 ·-Oxidation to1O2(ii) a In addition, when the nano metal oxide has EgAbove 0.97eV, nano metal oxide is also produced1O2(ii) a Based on the judgment standard, the relation between the energy band parameter and the particle size is established by combining a Brus formula, namely the types of active oxygen species generated by the nanometer metal oxides with different crystal forms and different particle sizes in the aqueous phase by light are predicted.
2. The method as claimed in claim 1, wherein the nano metal oxide comprises different crystal forms of semiconductor nano metal oxides such as titanium dioxide, silicon dioxide, aluminum oxide, cerium dioxide, cuprous oxide, germanium dioxide, lanthanum oxide, magnesium oxide, tin oxide, zinc oxide and zirconium oxide.
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