CN114381742B - Nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, design method and application - Google Patents
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Abstract
The design method of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst comprises the following steps: (1) Selecting a monolayer BSe supercell with a set specification, and calculating the electronic configuration and the geometric structure of the supercell; (2) Constructing a nonmetallic monoatomic doping BSe monolayer configuration on the monolayer BSe supercell; (3) Determining a configuration of stable structure in the nonmetallic monoatomic doping BSe monolayer configuration; (4) The configuration for promoting hydrogen evolution reaction in the configuration with stable structure is determined to be a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, and the obtained nonmetallic monoatomic doping BSe monolayer with catalytic activity is used as the hydrogen evolution catalyst, can be applied to a process for preparing hydrogen by electrolyzing water, and has important guiding significance and practical significance.
Description
Technical Field
The application belongs to the technical field of catalysts, and particularly relates to a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, a design method and application.
Background
With the rapid development of the global industry, the problems of energy shortage and environmental deterioration come up from the excessive exploitation and utilization of fossil fuel oil, coal and natural gas, and the search for clean energy for sustainable development becomes a great hotspot.
Hydrogen is a high density energy carrier for zero carbon dioxide emissions, and is increasingly gaining attention because of its contribution to replacing fossil fuels and solving environmental problems. In the hydrogen production process, the electrolyzed water is used for preparing hydrogen, has the advantages of simple equipment, good product sanitary condition, high reproducibility and the like, and is a method with attractive force. Taking water decomposition reaction as an example, it includes hydrogen evolution half reaction and oxygen evolution half reaction, wherein the hydrogen evolution half reaction HER (2H++ 2e- →H) 2 ) Is a dual electron transfer pathway to a reaction intermediate comprising three possible reaction steps:
(i) Volmer step: h++ e- + →h;
(ii) Heyrovsky step: H+H++ e- →H 2 +*；
(iii)Tafel step: 2H → H 2 +*；
Wherein, represents a catalytically active site.
A great deal of theoretical and experimental researches prove that the ideal catalyst can improve the energy conversion efficiency, improve the speed of hydrogen evolution reaction, reduce the energy barrier or overpotential and provide definite active sites, so that the limiting factor of the hydrogen production by water electrolysis is the overpotential, and the overpotential is determined by different catalyst properties.
A new two-dimensional layered material monolayer BSe was successfully designed by Demirci et al in 2017. To further confirm its thermal stability, they also calculated the vibration spectrum of monolayer BSe. BSe two-dimensional material has been theoretically projected, and its unit cell structure is part of the space group D3h, similar to a monolayer InSe. Studies have shown that the monolayer BSe forms heterostructures with higher photocatalytic properties with other two-dimensional materials. At present, two-dimensional layered materials are attracting attention because of their controllable properties, low cost, large surface area, good stability, and excellent properties in energy storage, nanoelectronics, catalysis, and the like. For example, graphene, hexagonal boron nitride, molybdenum disulfide, two-dimensional transition metal carbides, and the like have been demonstrated to intercalate metal atoms to provide active sites.
The single-atom catalyst can effectively excite the activity of the two-dimensional material, is dispersed on a substrate with larger surface area, and has good catalytic performance on a series of chemical reactions such as hydrogen evolution reaction, carbon monoxide oxidation, ethylene epoxidation, water gas shift reaction, organic molecule hydrogenation and the like. The monoatomic catalysts currently used in large numbers are transition metal-based catalysts, such as platinum catalysts, cobalt catalysts and nickel catalysts. Noble metal platinum has higher catalytic activity, catalytic efficiency and catalytic index, and is an ideal hydrogen evolution reaction electrocatalyst at present. Although noble metal monoatomic catalysts can be used as water electrolysis catalysts, the noble metal monoatomic catalysts have the problems of high price, low stability, easy poisoning and the like.
The advantages of the nonmetallic catalyst such as easy acquisition of the dopant, low cost and high catalytic performance become a new development direction in the catalytic field. In recent years, various nonmetallic (C, si, N, and O) doped catalysts have been designed and demonstrated for high catalytic performance for hydrogen evolution reactions. Therefore, the development of nonmetallic doped catalysts has become a necessary trend for future development.
Disclosure of Invention
In view of this, in one aspect, some embodiments disclose a method of designing a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, the method comprising the steps of:
(1) Selecting a monolayer BSe supercell with a set specification, and calculating the electronic configuration and the geometric structure of the supercell;
(2) Constructing a nonmetallic monoatomic doping BSe monolayer configuration on the monolayer BSe supercell;
(3) Determining a configuration of stable structure in the nonmetallic monoatomic doping BSe monolayer configuration;
(4) The configuration that promotes the hydrogen evolution reaction in the configuration that determines the structural stability is a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst.
Some embodiments disclose a method for designing a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, wherein the monolayer BSe supercell selected in step (1) is a 3×3×1 monolayer BSe supercell comprising 36 atoms, and the lattice constant isThe thickness of the single layer is->B-Se bond length is->B-B bond length is->
Some embodiments disclose methods of designing nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalysts, in step (2), the nonmetallic monoatomic doping configuration comprises a configuration in which nonmetallic monoatoms adsorb to the surface sites of the BSe monolayer and a configuration in which nonmetallic monoatoms replace the B or Se atoms in the BSe monolayer.
The design method of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst disclosed in some embodiments is used to form a catalyst that can evaluate the structural stability of nonmetallic doping configurations, which can be calculated from the following formula:
E form ＝E tot [BSe * +X]-E tot [BSe]+xμ B +yμ Se -μ X
wherein E is tot [BSe*+X]For the total energy after doping with nonmetallic monoatoms, E tot [BSe]Mu, the total energy of undoped nonmetallic monoatoms X For each nonmetallic atom chemical potential, the coefficients x and y are the number of boron atoms and selenium atoms, respectively, μ B 、μ Se The chemical potentials of boron atoms and selenium atoms respectively, and X represents a substituted nonmetallic element.
Some embodiments disclose a method of designing a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, the nonmetallic monoatomic doping configuration comprising: the configuration of selenium atoms in the substituted BSe monolayer, the configuration of boron atoms in the substituted BSe monolayer, the configuration of sites above boron atoms adsorbed on the BSe monolayer, the configuration of sites above selenium atoms adsorbed on the BSe monolayer and the configuration of sites above the center of the hexagonal ring of the BSe monolayer.
Some embodiments disclose methods of designing nonmetallic monoatomic doped BSe monolayer hydrogen evolution catalysts in which the selenium atom site configuration in the substituted BSe monolayer is the most stable configuration, wherein the nonmetallic monoatomic and its mass concentration is 0.258wt% c, 0.300wt% n, 0.343wt% o, 0.407wt% f, 0.600wt% si, 0.6612 wt% p, 0.685wt% s, 0.757wt% cl, 1.586wt% as, 1.689wt% br, 2.671wt% te, or 2.656wt% i. The molar ratio of B and Se atoms to nonmetallic atoms in the selenium atom site configuration in the substituted BSe monolayer is 35:1.
Some embodiments disclose a design method of a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, wherein the configuration of selenium atoms in the nonmetallic monoatomic C, N, si, P, as substituted BSe monolayer has hydrogen evolution catalytic activity.
Some embodiments disclose a design method of a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, wherein the nonmetallic monoatomic C, si replaces the selenium atom configuration in the BSe monolayer and has the highest catalytic activity.
In another aspect, some embodiments disclose a nonmetallic monoatomic doped BSe monolayer hydrogen evolution catalyst having a configuration of nonmetallic monoatoms, including C, N, si, P, as, substituted for selenium atoms in BSe monolayers.
In yet another aspect, some embodiments disclose the use of a nonmetallic monoatomic doped BSe monolayer hydrogen evolution catalyst, in particular, a nonmetallic monoatomic doped BSe monolayer hydrogen evolution catalyst for use in a water electrolysis hydrogen production reaction.
According to the design method of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst disclosed by the embodiment of the application, a monolayer BSe supercell with a set specification is selected, a nonmetallic monoatomic doping BSe monolayer configuration is built on the monolayer BSe supercell, and the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst with hydrogen evolution catalytic activity is obtained by determining a structure stable in the nonmetallic monoatomic doping BSe monolayer configuration, so that the method has important guiding significance and practical significance in the process of preparing hydrogen by electrolyzing water.
Drawings
FIG. 1 is a schematic diagram of the structure and sites of a nonmetallic monoatomic doped monolayer BSe;
FIG. 2 is a schematic diagram of a monolayer BSe unit cell structure;
FIG. 3 is a graph showing the formation energy of a single layer of non-metallic monoatomic doping BSe in different configurations;
FIG. 4 is a band diagram of the configuration of selenium atoms in different nonmetallic monoatomic substituted BSe monolayers;
FIG. 5 shows Gibbs free energy diagrams of hydrogen evolution reactions with configuration of selenium atoms in different nonmetallic monoatomic substituted BSe monolayers;
FIG. 6 is a volcanic plot of hydrogen evolution reaction gibbs free energy versus exchange current for a selenium atom configuration in a different nonmetallic monoatomic substituted BSe monolayer;
FIG. 7 Gibbs free energy vs. p for selenium atom configuration in different nonmetallic monoatomic substituted BSe monolayers z A linear relationship graph with a center;
fig. 8 shows a fractional density plot and a fractional charge localization plot of selenium atom configuration in different nonmetallic monoatomic substituted BSe monolayers.
Detailed Description
The word "embodiment" as used herein does not necessarily mean that any embodiment described as "exemplary" is preferred or advantageous over other embodiments. The performance index test in the examples herein, unless otherwise specified, was performed using conventional test methods in the art. It is to be understood that the terminology used herein is for the purpose of describing particular embodiments only and is not intended to be limiting of the disclosure.
Unless otherwise defined, technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs; other test methods and techniques not specifically mentioned in this application are all those commonly used by those of ordinary skill in the art.
The terms "substantially" and "about" are used herein to describe small fluctuations. For example, they may refer to less than or equal to ±5%, such as less than or equal to ±2%, such as less than or equal to ±1%, such as less than or equal to ±0.5%, such as less than or equal to ±0.2%, such as less than or equal to ±0.1%, such as less than or equal to ±0.05%. Numerical data presented or represented herein in a range format is used only for convenience and brevity and should therefore be interpreted flexibly to include not only the numerical values explicitly recited as the limits of the range, but also to include all the individual numerical values or sub-ranges encompassed within that range. For example, a numerical range of "1 to 5%" should be interpreted to include not only the explicitly recited values of 1% to 5%, but also include individual values and sub-ranges within the indicated range. Thus, individual values, such as 2%, 3.5% and 4%, and subranges, such as 1% to 3%, 2% to 4% and 3% to 5%, etc., are included in this numerical range. The same principle applies to ranges reciting only one numerical value. Moreover, such an interpretation applies regardless of the breadth of the range or the characteristics being described.
In this document, including the claims, conjunctions such as "comprising," including, "" carrying, "" having, "" containing, "" involving, "" containing, "and the like are to be construed as open-ended, i.e., to mean" including, but not limited to. Only the conjunctions "consisting of … …" and "consisting of … …" are closed conjunctions.
Numerous specific details are set forth in the following examples in order to provide a better understanding of the present application. It will be understood by those skilled in the art that the present application may be practiced without some of these specific details. In the examples, some methods, means, instruments, devices, etc. well known to those skilled in the art are not described in detail in order to highlight the gist of the present application.
On the premise of no conflict, the technical features disclosed in the embodiments of the present application may be combined arbitrarily, and the obtained technical solution belongs to the disclosure of the embodiments of the present application.
In some embodiments, the design method of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst comprises the following steps: (1) Selecting a monolayer BSe supercell with a set specification, and calculating the electronic configuration and the geometric structure of the supercell; (2) Constructing a nonmetallic monoatomic doping BSe monolayer configuration on the monolayer BSe supercell; (3) Determining a configuration of stable structure in the nonmetallic monoatomic doping BSe monolayer configuration; (4) The configuration that promotes the hydrogen evolution reaction in the configuration that determines the structural stability is a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst.
As an alternative embodiment, the monolayer BSe supercell selected in step (1) is a 3×3×1 monolayer BSe supercell comprising 36 atoms having a lattice constant ofThe thickness of the single layer is->B-Se bond length is->The bond length of B-B is->The supercell structure is shown in figure 1.
FIG. 2 shows a schematic structure of a BSe monolayer of 1X 1 unit cell, the top view is a top view, the side view is shown in side view, and the unit cell structure is expanded in the XY plane to obtain a 3X 1 monolayer BSe supercell.
As an alternative embodiment, in step (2), the nonmetallic monoatomic doping configuration includes a configuration in which the nonmetallic monoatoms adsorb to the surface sites of the BSe monolayer and a configuration in which the nonmetallic monoatoms replace the B or Se atoms in the BSe monolayer.
As an alternative embodiment, as shown in the schematic diagram of the nonmetallic monoatomic doping BSe site structure in fig. 1 (a), the upper diagram is a top view, the lower diagram is a side view, and the nonmetallic monoatomic doping configuration includes: substitution BSe of the selenium atom site configuration in the monolayer, which is marked as B-rich in the figure; substitution BSe of the configuration of the boron atom site in the monolayer, denoted Se-rich in the figure; the conformation of the site above BSe monolayer boron atoms is marked as B-top in the figure; the configuration of the site above the BSe monolayer selenium atom is adsorbed, and is marked as Se-top in the figure; and a configuration of a site above the center of the BSe monolayer hexagonal ring, labeled H-top in the figure. Fig. 1 (b) is a diagram of a BSe monolayer energy band structure without doped nonmetallic atoms.
As an alternative example, the formation of a doped nonmetallic monoatomic configuration can be calculated from the following formula, with the formation being able to evaluate the structural stability of the nonmetallic doping configuration:
E form ＝E tot [BSe * +X]-E tot [BSe]+xμ B +yμ Se -μ X
wherein E is tot [BSe*+X]For the total energy after doping with nonmetallic monoatoms, E tot [BSe]Mu, the total energy of undoped nonmetallic monoatoms X For each nonmetallic atom chemical potential, the coefficients x and y are the number of boron atoms and selenium atoms, respectively, μ B 、μ Se The chemical potentials of boron atoms and selenium atoms respectively, and X represents a substituted nonmetallic element.
BSe monolayer formation can be calculated by the following equation:
E form [BSe]＝μ BSe -μ B 0 -μ Se 0
wherein mu BSe Mu, the total chemical potential of the block BSe B 0 、μ Se 0 Also of the chemical formula of each atom in the bulk B, se, respectively.
When doping nonmetallic monoatoms, the element proportion is changed, and two cases of boron-rich environment (B-rich) or selenium-rich environment (Se-rich) are mainly considered. The original selenium atom is replaced by a boron-rich environment, and the chemical potential of the boron atom is mu B B-rich ＝μ B 0 The method comprises the steps of carrying out a first treatment on the surface of the The selenium atom is replaced by original boron atom with chemical formula of mu Se Se-rich ＝μ Se 0 。
From thermodynamic equilibrium, one can assume: mu (mu) BSe ＝μ B +μ Se Thus, mu for boron-rich environments B B-rich 、 μ Se B-rich Calculated by the following formula:
mu for selenium-rich environment B Se-rich 、μ Se Se-rich Calculated by the following formula:
formation energy E form The more negative, the more readily the nonmetallic atoms are bonded to the monolayer BSe. As shown in fig. 3, the formation energy calculation results of doping different sites with different nonmetallic monoatoms show that the formation energy of the site configuration of the selenium atom in the substituted BSe monolayer is lower than that of other doping site configurations, which indicates that the nonmetallic monoatoms are more prone to doping at the site substituted for the selenium atom.
As an alternative example, in the non-metallic monoatomic doping configuration, the configuration of the selenium atom site in the substituted BSe monolayer is the most stable configuration, wherein the non-metallic monoatomic and its mass concentration is 0.258wt% C, 0.300wt% N, 0.343wt% O, 0.407wt% F, 0.600wt% Si, 0.662wt% P, 0.685wt% S, 0.757wt% Cl, 1.586wt% As, 1.689wt% Br, 2.671wt% Te or 2.656wt% I. As shown in fig. 4, the energy band analysis result shows that the doping configuration of the selenium atomic site in the C, si, N, P and As monoatomic substituted BSe single layer is equivalent to that of introducing a hole into the system, and the hole is a p-type semiconductor with an impurity state, wherein the p-type semiconductor is a fermi level, namely, the position of 0eV in the figure is close to the top of a valence band, and the impurity state is mainly donated by a dopant; F. the doping configuration of the selenium atom site in the Cl, br and I monoatomic substitution BSe monolayer is equivalent to introducing electrons into the system, resulting in the fermi level moving up into the rewind, and the energy band structure of the configuration doped with the single atom of the main group element O, S, te with the substituted Se atom is almost consistent with that of the undoped structure, which indicates that the single atom doping with the main group element does not effectively regulate the surface activity of the single atom.
As an alternative embodiment, the nonmetallic monoatoms C, N, si, P, as replace selenium atom configuration in BSe single layer, have hydrogen evolution catalytic activity and can be used as a hydrogen evolution reaction catalyst. As a more preferred embodiment, the nonmetallic monoatoms C, si replace the selenium atom configuration in BSe monolayers, have the highest catalytic activity and can be used as an excellent catalyst for hydrogen evolution reaction.
The hydrogen evolution reaction takes place by the Heyrovsky step [ H ] ads +(H + +e - )→H 2 ]Atomic to hydrogen combination to achieve optimal hydrogen evolution reaction performance Ji Pusi free energy Δg H The value will approach an ideal value deltag H =0 to reconcile the reaction disorder. Ji Pusi free energy ΔG H The definition is as follows:
in the above, E (H*) 、E (*) And E is (H2) Respectively, H (i.e., monolayer BSe adsorbs one hydrogen atom), x (i.e., monolayer BSe), and free H 2 Is set, is a function of the total energy of (1); e (E) ZPE And S respectively represents zero energy sum of hydrogen adsorption of different doping structuresEntropy, which can be calculated from NIST-JANAF thermochemical database and vibration frequency of adsorbed hydrogen atom configuration (H).
According to sabatier theory, the absolute value of the free energy of jeep is within 0.2, which is an ideal electrocatalyst, the corresponding overpotential is obtained by calculating the frequency of a doping system, and the result is shown in figure 5, wherein the Gibbs free energy chart shows that the monoatomic catalyst introduced with holes promotes hydrogen evolution reaction, and the monoatomic catalyst introduced with electrons inhibits hydrogen evolution reaction.
In some embodiments, the computational simulation is performed in neutral solution with absolute value of jeep free energy |Δg H* I calculates the switching current i 0 The kinetics of the hydrogen evolution reaction are described as:
wherein k is 0 、k B T is the reaction rate constant, the Boltzmann constant and the temperature under zero overpotential respectively, and represents the structure of a nonmetallic atom doping BSe; for ease of illustration we will refer to k 0 Let 1 be the value.
The activity of the hydrogen evolution reaction can be determined by the exchange current i relative to the volcanic peak 0 And ΔG H* The position of the value is measured. As shown in fig. 6, the electrocatalysts located on the left and right sides of the volcanic chart have negative and positive jeep free energy values, respectively, and the electrocatalyst closer to the standard value is located at the top of the volcanic peak. According to Sabatier theory, N, P and As monoatomic doped BSe single-layer catalyst is positioned on the left side of the volcanic diagram, the free energy value of Ji Pusi is negative, and the interaction between the system and adsorbed hydrogen atoms is strong; o, S, te, F, cl, br and I monatomic doped BSe monolayer catalysts and undoped BSe monolayer catalysts are located at the bottom right of the curve, with Ji Pusi free energy values being positive, indicating weak adsorption of hydrogen atoms to these catalysts. Ji Pusi free energy values of the C and Si monoatomic doped catalyst are close to standard values, and i is achieved 0 The maximum of the velocities, they are located near the peaks in the volcanic plot. The result shows that Si monoatomic doping BSe monolayer catalysisThe overpotential of the catalyst is 0.15eV and is close to the standard value, and the catalyst is an efficient hydrogen evolution reaction catalyst. C in FIG. 5 1 Represents a C monoatomic, si 1 Represents Si monoatoms, and the representation of the elemental atoms has similar meaning.
To further achieve a strong bonding between the monolayer system of BSe doped with different nonmetallic monoatoms and H, the nonmetallic atoms are p z Band center ε (p) z ) The definition is as follows:
wherein D (E) is a nonmetallic atom p z The DOS value for a given energy E.
As shown in FIG. 7, εp z Exhibits F, cl, br, I single-atom doped structure with negative epsilon p z Values, away from the fermi level, result in weaker adsorption to hydrogen atoms; C. si, N, P, as epsilon p of monoatomic doping structure z Near the fermi level, the binding to the hydrogen atom is stronger. Epsilon p of single-atom doped BSe monolayer catalyst with best hydrogen evolution reaction C and Si z Then it is moderate.
As shown in FIG. 8, for p-type semiconductor systems, such as C, si, N, P, as single-atom doped BSe monolayers, split-density PDOS and split-charge density PARCHG analysis, the impurity states introduced by doping are mainly determined by the p-type dopant z Track contribution. The s-orbitals of the isolated hydrogen atoms are located at the fermi level, the closer the impurity state is to the fermi level, the stronger the interaction with hydrogen. It is thus available that the N, P, as dopant is p due to its being located at the fermi level z The orbitals overlap with the s-orbitals of hydrogen so that they strongly interact, whereas the C and Si dopants p z The orbitals are located above the fermi level so that their adsorption strength with hydrogen is moderate. Therefore, the C and Si monoatomic doping BSe monolayer catalyst has high catalytic activity in hydrogen evolution reaction.
According to the design method of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst, a monolayer BSe supercell with a set specification is selected, a nonmetallic monoatomic doping BSe monolayer structure is built on the monolayer BSe supercell, and the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst with hydrogen evolution catalytic activity is obtained by determining a structure stable in the nonmetallic monoatomic doping BSe monolayer structure, so that the method has important guiding significance and practical significance in the process of preparing hydrogen by electrolyzing water.
Technical details disclosed in the technical schemes and embodiments disclosed in the application are only illustrative of the inventive concepts of the application and are not limiting of the technical schemes of the application, and all conventional changes, substitutions or combinations of technical details disclosed in the application have the same inventive concepts as the application and are within the scope of protection of the claims of the application.
Claims (8)
1. The design method of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst is characterized by comprising the following steps:
(1) Selecting a monolayer BSe supercell with a set specification, and calculating the electronic configuration and the geometric structure of the supercell; wherein the selected monolayer BSe supercell is a 3×3 monolayer BSe supercell containing 36 atoms and having a lattice constant ofThe thickness of the single layer is->B-Se bond length is->The bond length of B-B is->
(2) Constructing a nonmetallic monoatomic doping configuration on the monolayer BSe supercell;
(3) Determining a configuration of the nonmetallic monoatomic doping configuration, wherein the configuration is stable in structure; wherein the structural stability of the non-metal doped configuration is assessed by the formation energy calculated from the formula:
wherein E is tot [BSe*+X]For the total energy after doping with nonmetallic monoatoms, E tot [BSe]Mu, the total energy of undoped nonmetallic monoatoms X For each nonmetallic atom chemical potential, the coefficients x and y are the number of boron atoms and selenium atoms, respectively, μ B 、μ Se Chemical potentials of boron atoms and selenium atoms respectively, wherein X represents a substituted nonmetallic element;
(4) The configuration that promotes the hydrogen evolution reaction in the configuration that determines the structural stability is a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst.
2. The method for designing a nonmetallic monoatomic doped BSe monolayer hydrogen evolution catalyst according to claim 1, wherein in the step (2), the nonmetallic monoatomic doping configuration includes a configuration in which nonmetallic monoatoms adsorb to a surface site of the BSe monolayer and a configuration in which nonmetallic monoatoms replace B or Se atoms in the BSe monolayer.
3. The method for designing a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst according to claim 2, wherein the nonmetallic monoatomic doping configuration comprises: the configuration of selenium atoms in the substituted BSe monolayer, the configuration of boron atoms in the substituted BSe monolayer, the configuration of sites above boron atoms adsorbed on the BSe monolayer, the configuration of sites above selenium atoms adsorbed on the BSe monolayer and the configuration of sites above the center of the hexagonal ring of the BSe monolayer.
4. The method of designing a nonmetallic monoatomic doped BSe monolayer hydrogen evolution catalyst according to claim 3, wherein in the nonmetallic monoatomic doped configuration, the configuration of selenium atom sites in the substituted BSe monolayer is the most stable configuration, wherein the nonmetallic monoatomic and its mass concentration is 0.258wt% c, 0.300wt% n, 0.343wt% o, 0.407wt% f, 0.600wt% si, 0.662wt% p, 0.685wt% s, 0.757wt% cl, 1.586wt% as, 1.689wt% br, 2.671wt% te, or 2.656wt% i.
5. The method for designing a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst according to claim 4, wherein the nonmetallic monoatomic C, N, si, P, as replaces the selenium atom configuration in the BSe monolayer with hydrogen evolution catalytic activity.
6. The method for designing a nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst according to claim 4, wherein the nonmetallic monoatomic C, si replaces the selenium atom configuration in the BSe monolayer with the highest catalytic activity.
7. The nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst obtained by the design method according to any one of claims 1 to 6, wherein the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst has a selenium atom configuration in a nonmetallic monoatomic substitution BSe monolayer, and the nonmetallic monoatoms comprise C, N, si, P, as.
8. The use of the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst according to claim 7, wherein the nonmetallic monoatomic doping BSe monolayer hydrogen evolution catalyst is used for the electrolytic water hydrogen production reaction.
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