Spectral properties of B₄₀ enhanced by small molecule adsorption

Abstract

The luminescence characteristics of small molecule excited B₄₀ have not been studied yet, and it may have a potential application value in quantum dot luminescence. Herein, the adsorption and fluorescence emission spectra of small molecules (pyridine, pyrazine and benzene) adsorbed on B₄₀ are studied using first-principles. The results show that the absorption of pyridine and pyrazine on B₄₀ can form stable chemisorption structures pyridine-B₄₀ and pyrazine-B₄₀, while benzene adsorption can form physisorption structure benzene-B₄₀. Moreover, the adsorbed pyridine can enhance the intensity of emission spectra of B₄₀. And the pyrazine adsorbed can obviously enhance the intensity of absorption and emission spectra of B₄₀ and cause the spectra to redshift to the visible light range. And the adsorption of benzene has almost no enhancement effect on absorption and emission spectra of B₄₀. In addition, the influence of different computational basis sets on spectra characteristics has also been discussed and the results show that the main peaks of absorption and emission spectra calculated by the diffuse function augmented basis sets are redshifted relatively. This finding provides a strategy for quantum dot luminescence and a theoretical reference for experimental research.

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Introduction

All-boron fullerenes B₄₀ were discovered by a combination of experiment and theory in 2014.¹ Subsequent theoretical studies revealed that B₄₀ is a superatom.² And the chain-like assembly with B₄₀ superatom has also been studied, which show that the assembly can decrease band gap and achieve transformation from insulator to a semiconductor.³ Moreover, due to the electron deficiency of boron fullerenes,^4,5 adsorbed or doped additional atoms or small molecules on them may form more stable structures. The adsorption behaviors of B₄₀ nanocage towards aniline is reported, and doping B₄₀ with Mn and Fe atoms can be an efficient approach for the removal of aniline.⁶ And atom adsorbed or doped B₄₀ can improve hydrogen storage capacity of B₄₀.^7–10 Therefore, adsorbed or doped atoms or small molecules on the surface of B₄₀ fullerene may also enhance its other properties, such as fluorescence spectra.

Previous studies have found that superatoms have unique spectral properties, such as C₆₀,¹¹ Na₄₀,¹² Al₁₃^− 13 and Au₂₀,¹⁴ etc. The spectra of B₄₀ fullerene is also been investigated and distinguished the hollow cage structure from other quasi-planar structures.¹⁵ Moreover, the spectral properties of metalloborospherenes MB₄₀^0/− (M = Cu, Ag, Au) are also studied, and the results suggest that doped metal atoms in borospherene B₄₀ can change the spectral features since the extra metal atoms can modify the electronic structure of B₄₀.¹⁶ Nonlinear optical (NLO) features of metals decorated B₄₀ fullerene are studied and show remarkable electro-optical response.^17,18 Can the small molecules with strong electronegativity, such as the benzene, enhance or change the spectral characteristics when they adsorbed on B₄₀?

In this work, the adsorption of small molecules (pyridine, pyrazine and benzene) on all-boron fullerene B₄₀ is investigated by density functional theory (DFT).¹⁹ The results show that the adsorbed small molecules can strengthen the absorption and emission spectra of B₄₀. The absorption and emission spectra of pyrazine-B₄₀ are in the visible light range. The purpose of this work is to gain the influence of small molecule on the spectra of B₄₀, and how these effects could be used to design quantum dot luminescence.

Models and computational methods

In this work, the model is built by adsorbing small molecules (pyridine, pyrazine and benzene) on the B₄₀ cage. Due to B₄₀ fullerene has two heptagons and four hexagons,^1,2,20 the pyridine, pyrazine and benzene are adsorbed at hexagon, heptagon and B atom sites of B₄₀ fullerene to form studied structures. After theoretical simulation and structural optimization, the six stable geometric structures are obtained, as presented in Fig. 1. Fig. 1a shows that the N atom of pyridine is bonded with the B atom of B₄₀ (denoted as pyridine-B₄₀), and Fig. 1b shows that pyridine is adsorbed at the hexagon of B₄₀ (pyridine-B₄₀-6), the former has the lowest energy. Fig. 1c and d show that the N atom of pyrazine is bonded with B atom of B₄₀ and the pyrazine is adsorbed at heptagon of B₄₀, denoted as pyrazine-B₄₀ and pyrazine-B₄₀-7, respectively, and the former have the lowest energy. It can be seen that the chemisorption structures are more stable than the physisorption structures. Besides, Fig. 1e and f show that the benzene are respectively adsorbed at hexagon and heptagon of B₄₀ (denoted as benzene-B₄₀-6 and benzene-B₄₀-7), and they are physisorption structures. Compared with benzene-B₄₀-7, the benzene-B₄₀-6 has lower energy. In addition, we further verified it by adsorption energy decomposition, and the results show that the benzene-B₄₀-6 is more stable than benzene-B₄₀-7 structure. The detailed adsorption energy analysis is placed in the first part in the ESI.† The relative energies between each isomer and the lowest energy structure are listed in brackets. In the following, we mainly analysed the three structures with the lowest energy, that is, pyridine-B₄₀, pyrazine-B₄₀ and benzene-B₄₀-6.

Fig. 1 Structural diagram of pyridine-B₄₀, pyrazine-B₄₀ and benzene-B₄₀ at PBE0/6-31G* level. (a) and (b) The N atom of pyridine is bonded with the B atom of B₄₀ and pyridine is adsorbed at the hexagon of B₄₀. (c) and (d) The N atom of pyrazine is bonded with B atom of B₄₀ and the pyrazine is adsorbed at heptagon of B₄₀ respectively. (e) and (f) Benzene adsorbed at hexagon and heptagon of B₄₀, respectively. The values in brackets are the relative energies between each isomer and the lowest energy structures. Pink, cyan and blue in structures represent B, C and N atoms, respectively.

The empirical dispersion-corrected density functional theory (DFT-D3)²¹ is used to fully optimize the geometric structures by hybrid functionals PBE0 ²² with 6-31G* basis sets.²³ All the optimized structures are confirmed to be local minima. The calculation details are placed in the second part in the ESI.† Simultaneously, based on the geometric structures, TD-DFT method^19,24 is used to calculate the electronic transition, absorption and emission spectral properties. And we chose the range-separated hybrid functionals CAM-B3LYP^25,26 to calculate the absorption and emission spectra with 6-31G*, 6-31+G* and 6-311+G* basis sets.²⁷ For accurate calculation, we selected 30 and 10 electronic states in the adsorption and emission spectra for calculation. In addition, all the computations are carried out using the Gaussian16 software package.²⁸

Results and discussion

Our calculations show that the ground states of pyridine-, pyrazine-, and benzene-B₄₀ are non-spin-polarized singlet, and the diagram of frontier molecular orbitals (MOs) is shown in Fig. 2. For pyridine-B₄₀ structure (Fig. 2a), the lowest unoccupied molecular orbital plus 5 (LUMO+5), LUMO+2, LUMO+1, the highest occupied molecular orbital (HOMO), HOMO−1, HOMO−2, HOMO−3, HOMO−4 and HOMO−5 mainly occupies on B₄₀, and the LUMO mainly occupy on pyridine. Moreover, the LUMO+4 and LUMO+3 are delocalization on B₄₀ and pyridine. Similar to pyridine-B₄₀, the LUMO+3, LUMO+2, LUMO+1, HOMO, HOMO−1, HOMO−2, HOMO−3, HOMO−4 and HOMO−5 of pyrazine-B₄₀ mainly occupy on B₄₀, the LUMO+4 and LUMO mainly occupy on pyridine (shown in Fig. 2b). And the LUMO+5 are delocalization on the whole structure. Different from pyridine-B₄₀ and pyrazine-B₄₀, the frontier MOs of benzene-B₄₀-6 mainly occupy on B₄₀ (as see Fig. 2c). Thus, the electrons in the pyridine-B₄₀ and pyrazine-B₄₀ structures transition from B₄₀ to small molecules, while for the benzene-B₄₀-6 structure, the electrons transition from B₄₀ to B₄₀.

Fig. 2 The frontier MOs for (a) pyridine-B₄₀, (b) pyrazine-B₄₀, (c) benzene-B₄₀-6 at PBE0/6-31G* level. The MOs indicated by green and red are occupied MOs, while those indicated by orange and blue are unoccupied MOs. The isosurface value is 0.02 a.u.

To analyze the spectral characteristics of small molecule excitation B₄₀, the UV-vis absorption and emission spectra of the singlet excited states are shown in Fig. 3. The black, red, blue and green lines in the figure represent the absorption and emission spectra of the B₄₀, pyridine-B₄₀, pyrazine-B₄₀, and benzene-B₄₀-6 structures. Fig. 3a shows that the absorption spectrum of B₄₀ is localized around 350 nm, in the ultraviolet (UV) light range. And small molecules adsorbed not only enhance the intensity of the adsorption spectrum of B₄₀, but also redshift the spectrum from UV to visible light range. As see the red curve in the Fig. 3a, although the intensity of the absorption spectrum of pyridine-B₄₀ is not stronger than that of B₄₀ (black curve), the main absorption peak is relatively redshifted. Furthermore, the data of four typical absorption peaks for pyridine-B₄₀ are listed in Table 1. The first strong absorption peak is localized near 356 nm and the lowest single excited transition S₀ → S₁ (S₀ and S₁ represent the ground state and first singlet excited state) mainly originates from the transition from the HOMO, HOMO−5 and HOMO−6 to the LUMO, LUMO+3 and LUMO+4, that is, the S₀ → S₁ originates from the transition from B₄₀ to B₄₀ and pyridine. The second absorption peak near 358 nm arises from the HOMO−5 to LUMO and LUMO+3 transitions, similar discussions way have also been reflected in other works.²⁹ The other two typical absorption peaks are relatively weaker and localized near 429 nm and 445 nm, originating from the transition from HOMO, HOMO−1, HOMO−2, HOMO−3 and HOMO−4 to LUMO, LUMO+1, LUMO+2 and LUMO+3. Thus, the main adsorption peaks of pyridine-B₄₀ originate from the transition from B₄₀ to B₄₀ and pyridine.

Fig. 3 (a) The absorption spectra of B₄₀, pyridine-B₄₀, pyrazine-B₄₀, and benzene-B₄₀-6 structures at CAM-B3LYP/6-31G* level; (b) The emission spectra of B₄₀, pyridine-B₄₀, pyrazine-B₄₀, and benzene-B₄₀-6 at CAM-B3LYP/6-31G* level.

Table 1 The absorption properties of the B₄₀, pyridine-B₄₀, pyrazine-B₄₀ and benzene-B₄₀-6 (E is the excitation energy (eV), λ is the absorption wavelength (nm), f is the oscillator strength)

Structures	States	E/λ	f	Main configuration (transitions)	Assignment
B40	S28	3.65/339.81	0.0163	HOMO−7 → LUMO+1 (34%)	B40 → B40
				HOMO−7 → LUMO+2 (48%)
	S26	3.54/349.77	0.0795	HOMO−6 → LUMO+2 (44%)	B40 → B40
				HOMO−5 → LUMO+1 (44%)
	S10	3.09/401.68	0.0194	HOMO−3 → LUMO+2 (21%)	B40 → B40
				HOMO−2 → LUMO+1 (21%)
				HOMO → LUMO+3 (59%)
	S4	2.86/433.54	0.0121	HOMO−1 → LUMO (66%)	B40 → B40
Pyridine-B40	S30	3.48/356.32	0.0485	HOMO−6 → LUMO+3 (25%)	B40 → B40 and pyridine
				HOMO−5 → LUMO (23%)
				HOMO → LUMO+4 (29%)
	S29	3.46/357.86	0.0253	HOMO−5 → LUMO (21%)	B40 → B40 and pyridine
				HOMO−5 → LUMO+3 (22%)
	S9	2.89/429.21	0.0153	HOMO−4 → LUMO (27%)	B40 → B40 and pyridine
				HOMO−4 → LUMO+1 (31%)
				HOMO−3 → LUMO+2 (22%)
				HOMO → LUMO + 2 (26%)
				HOMO → LUMO + 3 (24%)
	S5	2.78/445.20	0.0159	HOMO−2 → LUMO+1 (21%)	B40 → B40 and pyridine
				HOMO−1 → LUMO (21%)
				HOMO−1 → LUMO+1 (32%)
				HOMO → LUMO+2 (38%)
Pyrazine-B40	S12	3.00/413.41	0.0203	HOMO−1 → LUMO+3 (53%)	B40 → B40
	S9	2.84/436.91	0.0957	HOMO−4 → LUMO (27%)	B40 → pyrazine
				HOMO−3 → LUMO (46%)
				HOMO−1 → LUMO (22%)
	S6	2.72/455.26	0.0232	HOMO−5 → LUMO (27%)	B40 → pyrazine
				HOMO−2 → LUMO (42%)
	S5	2.70/459.75	0.0298	HOMO−2 → LUMO (22%)	B40 → B40 and pyrazine
				HOMO → LUMO+2 (55%)
Benzene-B40-6	S29	3.65/339.9	0.0133	HOMO−7 → LUMO+1 (51%)	B40 → B40
				HOMO−7 → LUMO+2 (27%)
	S26	3.54/349.96	0.0834	HOMO−6 → LUMO+1 (43%)	B40 → B40
				HOMO−5 → LUMO+2 (46%)
	S10	3.09/401.75	0.0199	HOMO → LUMO+3 (56%)	B40 → B40
	S4	2.87/431.86	0.0135	HOMO−1 → LUMO (66%)	B40 → B40

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Further, the UV-vis absorption spectrum of S₀ → S₁ for pyrazine-B₄₀ is shown in the blue curve in Fig. 3a, and the data of four typical absorption peaks are also listed in Table 1. The first strong absorption peak near 437 nm originates from the HOMO−1, HOMO−3 and HOMO−4 to LUMO transition. The other three typical absorption peaks are weaker, and localized around 413 nm, 455 nm and 460 nm, respectively. They are arising from the HOMO−5, HOMO−2, HOMO−1 and HOMO to LUMO, LUMO+2, and LUMO+3 transitions. The results indicate that the main adsorption peaks of pyrazine-B₄₀ originate from the B₄₀ to pyrazine transition. Compared with the absorption spectra of B₄₀ and pyridine-B₄₀ structures, the intensity of the absorption spectrum of pyrazine-B₄₀ is distinctly enhanced, and the absorption peak wavelength is redshifted to the visible light range. The redshift is caused by the main adsorption peak transition from HOMO−5 to LUMO+6. Compared to the B₄₀ (transition from HOMO−7 to LUMO+3), the transition MOs of pyrazine-B₄₀ transition to higher MO energy levels.

Moreover, the UV-vis absorption spectrum of S₀ → S₁ for benzene-B₄₀-6 is shown in the green curve in Fig. 3a, and the data of four typical absorption peaks are also listed in Table 1. The first strong absorption peak is localized near 349.96 nm and originates from the HOMO−6 and HOMO−5 to LUMO+2 and LUMO+1 transition. The second strong absorption peak is localized near 401.75 nm and originates from the HOMO to LUMO+3 transitions. The other two typical absorption peaks are weaker, and locate around 339.90 nm and 431.86 nm, respectively. They originate from the HOMO−7 and HOMO−1 to LUMO, LUMO+1 and LUMO+2 transitions. The results show that the adsorption peaks of benzene-B₄₀-6 mainly transition from B₄₀ to B₄₀. Compared with the absorption spectra of pyridine-B₄₀ and pyrazine-B₄₀ structures, the intensity of the absorption spectrum of benzene-B₄₀-6 is weaker.

From the absorption spectra, it can be seen that pyridine adsorption can slightly redshift the main absorption peaks. The adsorbed pyrazine not only enhances the absorption spectrum of B₄₀, but also causes the absorption peaks of B₄₀ to redshift. However, the benzene adsorption has almost no effect on the absorption spectrum of B₄₀. This is because pyridine-B₄₀ and pyrazine-B₄₀ are chemisorption structures, the N atoms of pyridine and pyrazine are bonded to the B atoms of B₄₀. Further, the analysis of electron density difference indicates that there is electron accumulation at the bonding region and small molecules (pyridine and pyrazine), while there is electron dissipation on the B₄₀ that is close to the small molecules. However, the benzene-B₄₀-6 is physisorption structure, there is both electron accumulation and electron dissipation between benzene and B₄₀. The detailed diagram of electron density difference is shown in Fig. S1 in the ESI.† In other words, electrons are transferred from B₄₀ to small molecules for the pyridine-B₄₀ and pyrazine-B₄₀ structures, while for the benzene-B₄₀-6, there is no electron transfer between B₄₀ and benzene. This is consistent with the results of frontier MOs analysis.

To obtain the fluorescence emission properties of small molecule adsorbed on B₄₀, the single excited state of B₄₀, pyridine-B₄₀, pyrazine-B₄₀, and benzene-B₄₀-6 are also studied. The fluorescence emission spectra curves fitted by Gaussian function are shown in Fig. 3b. The lowest energy fluorescence emission wavelength of B₄₀ is around 500 nm (black curve), and the intensity of emission spectra of B₄₀ is weaker. For the pyridine-B₄₀ structure, the intensity of its emission spectrum is stronger than that of B₄₀. There are four typical emission spectra peaks of pyridine-B₄₀ around 456.03 nm, 459.54 nm, 477.39 nm and 488.17 nm, respectively, as see the red curve and dash lines in Fig. 3b. And the fluorescence emission peaks of pyridine-B₄₀ arises from the LUMO, LUMO+1, LUMO+2 and LUMO+3 to HOMO, HOMO−1, HOMO−2, HOMO−3 and HOMO−5 transition, which originates from the pyridine and B₄₀ to B₄₀ transition. The fluorescence emission wavelength and corresponding transition properties are listed in Table 2.

Table 2 Fluorescence emission of B₄₀, pyridine-B₄₀, pyrazine-B₄₀, and benzene-B₄₀-6 structures

Structures	States	E/λ	f	Main configuration (transitions)	Assignment
B40	S1	2.48/500.05	0.0108	LUMO → HOMO−1 (69%)	B40 → B40
Pyridine-B40	S10	2.72/456.03	0.0227	LUMO → HOMO−5 (38%)	Pyridine → B40; B40 and pyridine → B40
				LUMO+1 → HOMO−3 (32%)
				LUMO+1 → HOMO−1 (25%)
	S9	2.70/459.54	0.0281	LUMO → HOMO−5 (27%)	Pyridine → B40; B40 and pyridine → B40
				LUMO+1 → HOMO−2 (24%)
				LUMO+1 → HOMO−1 (41%)
	S8	2.60/477.39	0.0302	LUMO → HOMO−5 (23%)	Pyridine → B40; B40 and pyridine → B40
				LUMO → HOMO−3 (39%)
				LUMO → HOMO−2 (33%)
				LUMO+3 → HOMO (33%)
	S7	2.54/488.17	0.0122	LUMO+2 → HOMO (57%)	B40 → B40; B40 and pyridine → B40
				LUMO+3 → HOMO (22%)
Pyrazine-B40	S7	2.49/497.74	0.0332	LUMO+5 → HOMO (65%)	B40 and pyrazine → B40
	S6	2.37/522.32	0.0131	LUMO → HOMO−2 (43%)	Pyrazine → B40
				LUMO → HOMO−1 (51%)
	S4	2.31/535.99	0.1132	LUMO → HOMO−5 (29%)	Pyrazine → B40
				LUMO → HOMO−2 (43%)
				LUMO → HOMO−1 (42%)
Benzene-B40-6	S4	2.65/467.73	0.0108	LUMO → HOMO−1 (67%)	B40 → B40

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Furthermore, the lowest energy fluorescence emission of pyrazine-B₄₀ (blue curve in Fig. 3b) is significantly stronger than that of B₄₀ and the data of three typical emission peaks of pyrazine-B₄₀ is listed in Table 2. The first strong emission peak is near 536 nm and originates from LUMO to HOMO−1, HOMO−2 and HOMO−5 transition. The other two typical emission spectra peaks are near 497.74 nm and 522.32 nm, and they originate from the LUMO and LUMO+5 to HOMO, HOMO−1 and HOMO−2 transition. So the main emission peaks of pyrazine-B₄₀ originate from pyrazine to B₄₀ transition. For benzene-B₄₀-6 structure, the fluorescence emission is near 467.73 nm (green curve) and originates from the LUMO to HOMO−1 transition. And its fluorescence emission spectrum intensity is similar to that of B₄₀, but weaker than that of pyridine-B₄₀ and pyrazine-B₄₀. Thus, the absorption of pyridine and pyrazine can enhance the emission spectrum of B₄₀, and they all in the visible light range. The fluorescence emission peaks of pyridine-B₄₀ and pyrazine-B₄₀ originate from small molecules to B₄₀ transition, while the fluorescence emission peak of benzene-B₄₀-6 originates from B₄₀ to B₄₀ transition.

Finally, we discussed the effect of the basis sets on the absorption and emission spectra. The absorption and emission spectra of B₄₀, pyridine-B₄₀, pyrazine-B₄₀, benzene-B₄₀-6 calculated by CAM-B3LYP/6-31G*, CAM-B3LYP/6-31+G* and CAM-B3LYP/6-311+G* are shown in Fig. 4. The results show that the intensity of absorption and emission spectra of B₄₀ calculated by 6-31+G* and 6-311+G* is stronger than that calculated by 6-31G*, and the main peaks of absorption and emission spectra calculated using 6-31+G* and 6-311+G* exhibit redshift relatively, as seen in Fig. 4a and b. And the absorption and emission spectra of B₄₀ calculated by 6-31+G* and 6-311+G* are almost identical. For pyridine-B₄₀, the intensity of absorption and emission spectra calculated by 6-31+G* and 6-311+G* is weaker than that calculated by 6-31G*, and the absorption peaks are also relative redshift (Fig. 4c and d). The absorption and emission spectra of pyrazine-B₄₀ calculated by 6-31G* are stronger than that calculated by 6-31+G* and 6-311+G* basis sets. And the main peaks of absorption and emission spectra calculated using 6-31+G* and 6-311+G* are redshift relatively, as shown in Fig. 4e and f. For benzene-B₄₀-6, the absorption and emission spectra calculated by 6-31+G* and 6-311+G* are stronger than that calculated by 6-31G*, and the main peaks occur to redshift (as seen in Fig. 4g and h). Thus, for different structures, the basis sets have different influence on the calculation of absorption and emission. But the main peaks of absorption and emission spectra calculated by the diffuse function augmented basis sets almost all undergo redshift. For the same structure, the influence of 6-31+G* and 6-311+G* basis sets on the calculation of absorption and emission spectra is almost same.

Fig. 4 The absorption and emission spectra of (a) and (b) B₄₀, (c) and (d) pyridine-B₄₀, (e) and (f) pyrazine-B₄₀ and (g) and (h) benzene-B₄₀-6 calculated by different basis sets. Solid, dash, and short dash lines represent the absorption and emission spectra calculated by CAM-B3LYP/6-31G*, CAM-B3LYP/6-31+G* and CAM-B3LYP/6-311+G*, respectively.

Conclusions

This work, the adsorption and fluorescence emission spectra of pyridine-B₄₀, pyrazine-B₄₀ and benzene-B₄₀ are investigated by first principles. The results show that the adsorption of pyridine enhances the emission spectra of B₄₀. And the pyrazine adsorbed on B₄₀ not only enhance the adsorption and emission spectra of B₄₀, but also redshift the spectra to the visible light range. Moreover, the adsorbed benzene has almost no effect on the absorption and emission spectra of B₄₀. And the main adsorption peaks originate from the B₄₀ to small molecules and B₄₀ transition, and the main fluorescence emission peaks arise from small molecules to B₄₀ transition. However, benzene-B₄₀-6 is physisorption structure, its main adsorption and emission peaks originate from B₄₀ to B₄₀ transition. Finally, the influence on the calculation of 6-31G*, 6-31+G* and 6-311+G* basis sets on absorption and emission spectra are also studied, and the results indicate that the main peaks of absorption and emission spectra calculated by 6-31+G* and 6-311+G* basis sets occur to redshift.

It is well known that the emission spectra of quantum dots can cover the entire visible light region by changing the size and chemical composition of quantum dots.^30–33 The emission spectra of pyridine-B₄₀, pyrazine-B₄₀ and benzene-B₄₀-6 are in the visible range, so we believed that this work has potential applications in quantum dot luminescence, especially in the pyrazine-B₄₀ structure. To find inorganic and organic optical materials with good luminescent properties in the visible light range, many researchers focus on the electron absorption and emission of transition metal complexes.^34–36 While we studied luminescent materials from the perspective of the unique spectrum of superatoms. We hope this work provides a new perspective for luminescent materials.

Author contributions

Jia Wang calculated and analyzed the results. All authors contributed to the general discussion.

Conflicts of interest

There are no conflicts to declare.

Acknowledgements

This work was financially supported by the Natural Science Foundation Project of Jilin Province (grant number YDZJ202101ZYTS075), the National Natural Science Foundation of China (grant number 11947039), the Education Department of Jilin Province (grant number JJKH20230510KJ).

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Footnote

† Electronic supplementary information (ESI) available: The adsorption energy analysis, the calculation details about structural optimization and the analysis of electronic density difference. See DOI: https://doi.org/10.1039/d3ra04631a

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