Abstract

The electronic, magnetic, and thermodynamic properties of adsorption of toxic gases, including Nitric oxide (NO) by using Y (Y = Al, C, Si)-doped boron nitride nanocage (BN) have been investigated using density functional theory (DFT). The results denote that NO→Y–BN are stable compounds, with the most stable adsorption site being the center of the cage ring. Furthermore, the reported results of nuclear magnetic resonance (NMR) spectroscopy have exhibited the strength of covalent bonds between aluminum, carbon, silicon, and NO molecules toward toxic gas removal from the air. Based on the results of ${∆\mathrm{G}}_{ads}^o$ amounts in this research, the maximum efficiency of Al, C, and Si atoms doping of BN for gas molecules adsorption depends on the covalent bond between NO molecules and Y–BN as a potent sensor for air pollution removal. Finally, the high selectivity of atom-doped boron nitride nanocage (gas sensor) for gas molecule adsorption has resulted in: Al ˃ C ˃ Si.

1. Introduction

2. Computation towards Materials Modeling

The BN hollow nanocages have typically spherical morphologies with crystalline structures. Their internal space is divided into separate compartments by the internal walls. This method may be generally applicable to the fabrication of BN-sheathed nanocrystals (Figure 1).

The input Z-matrix for adsorption of NO molecules in air by the Y–BN has been designed using 6-311+G (d,p), EPR–3, LANL2DZ basis set. In this study, the interaction between gas molecules and Y–BN was modeled and analyzed [19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35] (Figure 2).

3. Materials & Methods

4. Results and Discussion

The data has evaluated the efficiency of a boron nitride nanocage doped with aluminum, carbon, and silicon (Y–BN) for gas detection. The nuclear quadrupole resonance (NQR) frequency at which transitions occur is particular for NO→Y–BN complexes (Table 1) [63,64,65,66]. In this research, the electric potential has been evaluated for NO→Al–BN, NO→C–BN, and NO→Si–BN complexes (Table 1). This is considered as the amount of work energy required to transfer an electric charge from one position to another within the electric field.

Table 1:

The electric potential (E_p/a.u.) and Bader charge (Q/coulomb) through NQR calculation for NO→Al–BN, NO→C–BN, and NO→Si–BN complexes using CAM–B3LYP–D3/EPR–3, LANL2DZ calculation.

NO→Al–BN			NO→C–BN			NO→Si–BN
Atom	Q	Ep	Atom	Q	Ep	Atom	Q	Ep
N1	–0.1853	–18.082	N1	0.1466	–18.1839	N1	–0.1906	–18.2495
O2	–0.0268	–21.9319	O2	–0.0949	–22.2001	O2	–0.0846	–22.2135
B3	0.3040	–11.2292	B3	0.0321	–11.2869	B3	0.0273	–11.2791
N4	–0.1757	–18.0903	N4	–0.014	–18.2911	N4	0.0080	–18.2831
N5	–0.1524	–18.0544	N5	–0.0458	–18.268	N5	0.0060	–18.2656
B6	0.3033	–11.2288	B6	0.0310	–11.2865	B6	0.0310	–11.2787
B7	0.2954	–11.2274	B7	0.0323	–11.2871	B7	0.0303	–11.2793
B8	0.2970	–11.2278	B8	0.0316	–11.287	B8	0.0316	–11.2788
N9	–0.1558	–18.0628	N9	–0.0256	–18.2799	N9	–0.0205	–18.269
N10	–0.1434	–18.0452	N10	–0.0447	–18.2682	N10	0.0066	–18.2652
N11	–0.2581	–18.1141	N11	–0.0369	–18.2631	N11	–0.2401	–18.2808
N12	–0.2549	–18.1122	N12	–0.0337	–18.2633	N12	–0.2300	–18.2805
N13	–0.2532	–18.1122	N13	–0.0326	–18.2642	N13	–0.2316	–18.2817
N14	–0.2595	–18.1145	N14	–0.0328	–18.2626	N14	–0.2309	–18.2802
Al15	0.9984	–43.644	C15	0.1190	–14.5472	Si15	1.0996	–1.75968
N16	–0.1580	–18.0648	N16	–0.0259	–18.2804	N16	–0.0204	–18.2692
N17	–0.1748	–18.0893	N17	–0.0091	–18.2903	N17	0.0082	–18.2832

The doping atoms of “Al (15), C (15), Si (15)” on the BN have shown the most potential for accepting the electron from the electron donor of “N (1) in NO” adsorbed on the BN (Table 1). Furthermore, the electric potential of nuclear quadrupole resonance for some atoms of “Al, C, Si/ B, N in Y– BN and N, O” of gas molecules has been sketched (Figure 3a–c).

In Figure 3a,b, the behavior of NO adsorption on the Al–BN, and C–BN, respectively, was observed with high sensitivity based on the relation coefficient of R² = 0.9945 and R² = 0.9827. The adsorption of NO molecules on the Si–BN in Figure 3c has illustrated the analogous with the highest sensing of R² = 0.9925. The curve of Y–BN is waved by these gas molecules. The fluctuated peaks for electric potential have been shown around NO trapping on the Y–BN, which demonstrates the electron-accepting specifications of nitrogen and oxygen versus the aluminum, carbon, and silicon doped on the BN (Figure 3a–c). Aluminum and silicon doped on BN (adsorbents) with an average of 1.1 coulomb of atomic charge on (Al, Si)–BN have shown similar behavior in the procedure of gas molecules (adsorbates) removal. “The NMR data of isotropic (σ_iso) and anisotropic shielding tensors (σ_aniso)” [64,65] of gas molecules trapped in the “Y–BN” towards the formation of “NO→Al–BN, NO→C–BN, and NO→Si–BN” complexes have been computed by “Gaussian 16 revision C.01” program package [34] and been shown in Table 2.

Table 2:

Data of NMR shielding tensors for selected atoms of NO→Al–BN, NO→C–BN, and NO→Si–BN.

NO→Al–BN			NO→C–BN			NO→Si–BN
Atom	σiso	σaniso	Atom	σiso	σaniso	Atom	σiso	σaniso
N1	8623.32	27621.57	N1	767.22	574.98	N1	192.56	384.90
O2	19,114.01	60055.67	O2	1697.96	1904.72	O2	483.66	446.82
B3	86.22	111.56	B3	83.21	75.50	B3	82.97	83.28
N4	398.76	5613.57	N4	698.49	846.36	N4	632.16	715.69
N5	1776.02	4560.20	N5	419.17	284.09	N5	460.89	248.70
B6	49.90	132.42	B6	84.90	76.89	B6	82.84	84.06
B7	88.70	112.26	B7	83.80	78.10	B7	83.55	82.75
B8	71.25	98.23	B8	84.84	75.04	B8	82.66	83.30
N9	673.90	3914.01	N9	421.55	778.5	N9	336.67	513.56
N10	2101.53	4479.16	N10	417.63	182.60	N10	457.73	296.56
N11	1145.30	6048.66	N11	574.52	402.81	N11	461.37	425.06
N12	284.26	4440.80	N12	538.46	433.46	N12	468.95	388.36
N13	434.51	1761.12	N13	581.63	365.00	N13	499.78	451.39
N14	681.36	2664.93	N14	556.56	519.43	N14	465.66	387.06
Al15	44.57	1469.07	C15	8.39	43.65	Si15	14.62	12.52
N16	496.25	2696.81	N16	390.13	810.91	N16	329.86	536.87
N17	2319.99	5536.37	N17	685.03	860.42	N17	611.84	711.69

The adsorption of NO molecules can introduce spin polarization on the Y–BN, which indicates that these surfaces might be applied as magnetic scavenging surfaces for a gas detector. Figure 4 exhibited the same tendency of shielding for boron and nitrogen; however, a considerable deviation exists from doping atoms of Al (15), C (15), and Si (15).

In Figure 4a–c, gas molecules of NO molecules in the complexes of NO→C–BN (Figure 4a), NO→Si–BN (Figure 4b), and NO→Al–BN (Figure 4c) denote the fluctuation in the chemical shielding during ion trapping. Figure 4a–c shows the gap in chemical shielding between aluminum, carbon, and silicon doping of Y–BN nanocage, and gas molecules. The yield of electron-accepting for doping atoms on the Y–BN through gas molecules adsorption can be ordered as: Si ˃ Al ˃> C approves the possibility of a covalent bond between aluminum, carbon, silicon, and these NO molecules.

The several clusters containing NO→Al–BN (Figure 5a), NO→C–BN (Figure 5b), and NO→Si–BN (Figure 5c) have been computed by Gaussian 16 revision C.01 program package [34] towards extracting IR spectra from GaussView 6.1 [35].

Table 3, through the thermodynamic specifications, concluded that Y–BN, due to the adsorption of NO molecules, might be more efficient sensors for detecting and removing the gas molecules from polluted air.

Table 3:

The thermodynamic characteristics of NO→Al–BN, NO→C–BN, and NO→Si–BN complexes.

Compound	Dipole moment (Debye)	∆Eo × 10−3 (kcal/mol)	∆Ho × 10−3 (kcal/mol)	∆Go × 10−3 (kcal/mol)	So (cal/K.mol)
NO→Al–BN	0.6009	–630.889	–630.889	–630.920	103.437
NO→C–BN	0.2465	–510.557	–510.556	–510.588	103.732
NO→Si–BN	1.1293	–489.207	–489.206	–489.239	108.794

It has been shown that for a given number of nitrogen donor sites in NO molecules, the stabilities of complexes owing to doping atoms of Al, C, and Si can be considered as: NO→Al–BN > NO→C–BN > NO→Si–BN (Table 3).

The thermodynamic data in Table 3 could detect the maximum efficiency of Al, C, and Si atoms doping of BN for gas molecules adsorption through ${∆\mathrm{G}}_{\mathrm{R}}^{\mathrm{o}}$ which depends on the covalent bond between NO molecules and Y–BN as a potent sensor for air pollution removal. The adsorption process of NO molecules on the Y–BN is affirmed by the ${∆\mathrm{G}}_{\mathrm{R}}^{\mathrm{o}}$ quantities: [Math Processing Error] ${∆\mathrm{G}}_{\mathrm{a}\mathrm{d}\mathrm{s}}^{\mathrm{o}}={∆\mathrm{G}}_{\mathrm{N}\mathrm{O}\to \mathrm{Y}–\mathrm{B}\mathrm{N}}^{\mathrm{o}}-\left({∆\mathrm{G}}_{\mathrm{N}\mathrm{O}}^{\mathrm{o}}+{∆\mathrm{G}}_{\mathrm{Y}–\mathrm{B}\mathrm{N}}^{\mathrm{o}}\right);$ Y = Al, C, Si.

5. Conclusions

List of Abbreviations

Author Contributions

Availability of Data and Materials

Conflicts of Interest

Funding

Acknowledgments

References

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