Next Article in Journal
Biodegradation of Different Types of Plastics by Tenebrio molitor Insect
Next Article in Special Issue
Investigation of High Voltage Polymeric Insulators Performance under Wet Pollution
Previous Article in Journal
Polymer Networks for Enrichment of Calcium Ions
Previous Article in Special Issue
Flame Retardancy and Excellent Electrical Insulation Performance of RTV Silicone Rubber
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Polymers
Volume 13
Issue 20
10.3390/polym13203507
polymers-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles thumb_up
...
Endorse textsms
...
Comment
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
Article

First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products

by
Zhen Shi
1,* and
Sheng-Yuan Xia
2
1
School of Electrical Engineering, Guangxi University, Nanning 530004, China
2
State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China
*
Author to whom correspondence should be addressed.
Polymers 2021, 13(20), 3507; https://doi.org/10.3390/polym13203507
Submission received: 19 August 2021 / Revised: 4 September 2021 / Accepted: 6 September 2021 / Published: 13 October 2021
(This article belongs to the Special Issue Multi-Functional Smart Dielectric Materials for High Voltage Insulation)
Browse Figures
Versions Notes

Abstract

:
The scavenging and detection of sulfur hexafluoride (SF6) decomposition products (SO2, H2S, SO2F2, SOF2) critically matters to the stable and safe operation of gas-insulated switchgear (GIS) equipment. In this paper, the Rh-doped nitrogen vacancy boron nitride monolayer (Rh-VNBN) is proposed as a gas scavenger and sensor for the above products. The computational processes are applied to investigate the configurations, adsorption and sensing processes, and electronic properties in the gas/Rh-VNBN systems based on the first-principle calculations. The binding energy (Eb) of the Rh-VNBN reaches −8.437 eV, while the adsorption energy (Ead) and band gap (BG) indicate that Rh-VNBN exhibits outstanding adsorption and sensing capabilities. The density of state (DOS) analysis further explains the mechanisms of adsorption and sensing, demonstrating the potential use of Rh-VNBN in sensors and scavengers of SF6 decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF6 decomposition products to allow the operational status assessment of GIS equipment.

1. Introduction

Sulfur hexafluoride (SF6) is extensively applied in gas-insulated switchgear (GIS) equipment because of its good thermal conductivity, high dielectric strength, ideal arc-extinguishing properties, and chemical inertness [1,2,3]. Nevertheless, the long-term operation of GIS equipment inevitably results in latent insulation defects that cause partial discharges (PD) [4]. With the effect of PD, SF6 might decompose into SO2, H2S, SO2F2, and SOF2 [5,6,7]. The decomposition products would cause stronger discharges that would significantly reduce the insulation properties of the SF6 [8,9,10]; therefore, the detection of the SF6 decomposition products is necessary to ensure the reliability of GIS equipment [11,12].
Over the years, considerable attention has been dedicated to two-dimensional (2D) nanomaterials due to their excellent carrier mobility, high chemical activity, and high specific surface area [13,14,15]. General 2D nanomaterials such as graphene [16,17,18], boron nitride (BN) [19,20], and transition metal sulfides [21,22] are chemically sensitive materials with excellent performance, which have been researched extensively for gas sensing [23,24,25,26]; however, the selectivity is generally not satisfactory to obtain single 2D nanomaterial gas sensors. A variety of nanocomposite materials with a second phase, such as metals [27,28,29,30], metal oxides [31,32,33], and other materials, can be constructed through surface functionalization, thereby improving the sensitivity to certain specific gases. For example, the Rh-BN monolayer has been studied to produce workable SF6 decomposition gas sensors [34]. Meanwhile, 2D nanomaterials are defective for the most part [35]. The formed electronic variation regions between the defect and pristine material have significant impacts on the electronic and chemical properties of 2D nanomaterials [36,37,38]. Moreover, the nitrogen vacancy BN monolayer (VNBN) has better semiconducting properties and thermal stability [39,40,41]; however, the effects of the vacancy for BN on monitoring SF6 decomposition products are less well-understood.
In this study, the Rh-doped nitrogen vacancy BN monolayer (Rh-VNBN) is studied as a sensor and scavenger of the SF6 decomposition products SO2, H2S, SO2F2, and SOF2. The relevant theoretical calculations are based on first-principle density functional (DFT) theory. The adsorption and sensing processes of Rh-VNBN for SO2, H2S, SO2F2, and SOF2 are calculated and analyzed. The stable configurations of the gas/Rh-VNBN adsorption systems are presented. Moreover, the adsorption energy (Ead), band gap (BG), and electronic properties of these gas/Rh-VNBN adsorption systems are investigated. On this basis, this computational study first presents a gas scavenger and sensor based on Rh-VNBN, which features promising applicability for the scavenging and detection of SF6 decomposition products, thereby keeping GIS equipment safe and stable during operation.

2. Modeling of the Gas/Rh-VNBN System

2.1. Configurations of Rh-VNBN and Gas Molecules

Figure 1 displays the geometric configurations of pure BN monolayer and SF6 decomposition gases (SO2, H2S, SO2F2, SOF2). As can be seen in Figure 1a, BN exhibits a graphene-like two-dimensional hexagonal layered structure, which contributes to the increase in specific surface area. The bond length between the B atom and N atom is 1.47 Å. As shown in Figure 1b–e, unlike SO2 and H2S, SO2F2 and SOF2 have three-dimensional space structures. The high electronegativity and tetrahedral structure make the SO2F2 extremely stable, while the physicochemical properties of SOF2 are similar to SO2F2 [42,43,44].
The configurations of VNBN and Rh-VNBN after geometric optimization are depicted in Figure 2a,b, respectively. The existence of the nitrogen vacancy (VN) creates additional energy states, as the VN has higher chemical stability as compared with the boron vacancy (VB) [27]. As can be seen in Figure 2b, the Rh atom occupies the VN and bonds to the three adjacent B atoms after doping and geometric optimization. From the front view, the Rh atom bonded to the three B atoms is slightly raised from the VNBN surface.
Generally, the binding energy (Eb) of VNBN is negative after doping with the Rh atom, indicating that there is an exothermic doping process. This also suggests that the doping reaction occurs spontaneously; hence, the doped configurations of Rh-VNBN have higher stability with higher absolute binding energy values. As shown in Figure 2b, high Eb (−8.437 eV) suggests that the Rh atom is stably bonded to VNBN, forming a surface support and strong bonding force in the doping process [45,46,47]. The above calculation proves that there is a strong interaction between Rh and VNBN and that the Rh-VNBN configurations have high stability.

2.2. Electronic Properties of Rh-VNBN

The band structures of the pure BN monolayer and Rh-VNBN are illustrated in Figure 3a,b, respectively. The figure indicates that the band gaps (BG) of the pure BN monolayer and Rh-VNBN are 4.655 eV and 2.892 eV, respectively. The lower band gap of Rh-VNBN indicates that the nitrogen vacancy and doped Rh atom will significantly increase the conductivity and improve the adsorption and sensing properties.
The total density of states (TDOS) and the partial density of states (PDOS) analyses were applied to describe the electronic properties of the nitrogen vacancy BN monolayer after doping with the Rh atom. As shown in Figure 3c, the TDOS of the pure BN monolayer shows notable semiconductor properties, with a band gap at the Fermi level. After doping with the Rh atoms into the nitrogen vacancy, some new states appeared in the TDOS of the Rh-VNBN at the Fermi level, indicating the nitrogen vacancy and the doped Rh atom contributes obviously to the TDOS. The change in TDOS is consistent with the change in BG, which means that electrons can be easily transferred from the valence band to the conduction band. It can be seen from the PDOS results in Figure 3d that the states of the B 2p orbitals highly overlap with those of the Rh 4d orbital within the range of −5 eV to 5 eV. The above electronic properties suggest strong bonding between the Rh atom and adjacent B atoms in the Rh-VNBN, leading to stable Rh-B bonds and a larger absolute binding energy.

2.3. Configurations of Gas/Rh-VNBN Adsorption Systems

Different configurations of gas/Rh-VNBN pre-adsorption systems are considered in this computational study. Similar to binding energy, the adsorption energy (Ead) of the gas/Rh-VNBN system is generally negative, which corresponds to an exothermic, spontaneous gas adsorption process. With the higher absolute value of Ead, the SF6 decomposition gases are more easily adsorbed by the Rh-VNBN, which also results in higher stability of the gas/Rh-VNBN adsorption system. After comparing the adsorption energy, the stable systems of various SF6 decomposition products (SO2, H2S, SO2F2, SOF2) on Rh-VNBN are displayed in Figure 4. The adsorption distances between Rh-VNBN and various SF6 decomposition products (SO2, H2S, SO2F2, SOF2) are 2.289 Å, 2.462 Å, 2.262 Å, and 2.444 Å, respectively. Compared with the pre-adsorption systems, the distance between Rh-VNBN and the SF6 decomposition gases is shortened, which suggests a tendency of the SF6 decomposition gases to move toward the Rh-VNBN.

3. Results and Discussion

3.1. Adsorption and Sensing Properties of Gas/Rh-VNBN Adsorption System

Figure 5a shows the adsorption energy values of the four gas/Rh-VNBN adsorption systems mentioned above. The adsorption energy values of SO2/Rh-VNBN, H2S/Rh-VNBN, SO2F2/Rh-VNBN, and SOF2/Rh-VNBN adsorption systems are −1.176 eV, −0.911 eV, −0.476 eV, and −1.005 eV, respectively. The adsorption energy of SO2F2/Rh-VNBN is lower than the other three adsorption systems and is physically absorbed by the Rh-VNBN. This indicates that the SO2F2/Rh-VNBN adsorption system is not as stable as the other three adsorption systems; however, it is important that the adsorption processes of SF6 decomposition products in Rh-VNBN are all spontaneous and stable.
As presented in Figure 5b, the BG values of SO2/Rh-VNBN, H2S/Rh-VNBN, SO2F2/Rh-VNBN, and SOF2/Rh-VNBN adsorption systems are 2.190 eV, 3.334 eV, 2.037 eV, and 2.800 eV, respectively. Moreover, the sensing analysis of the gas/Rh-VNBN adsorption systems is based on the changes of resistance. It is well known that the greater the change in BG, the greater the change in conductivity (σ) of the gas/Rh-VNBN system. As the resistance and σ are negatively correlated, the sensing properties of Rh-VNBN for SO2, H2S, and SO2F2 are consequently better than those for SOF2.
In addition, the Rh charge transfer (QRh) and Gas charge transfer (Qgas) based on the Mulliken population analysis are shown in Figure 5c,d, respectively. The charge transfer values of the Rh atom in the SO2/Rh-VNBN, H2S/Rh-VNBN, SO2F2/Rh-VNBN, and SOF2/Rh-VNBN adsorption systems are −0.783 eV, −0.283 eV, −0.733 eV, and −0.838 eV, respectively. The QRh is negative in all four adsorption systems, indicating that Rh atom always loses electrons during the adsorption process. In Figure 5d, the charge transfer values of the gas molecules in the SO2/Rh-VNBN, H2S/Rh-VNBN, SO2F2/Rh-VNBN and SOF2/Rh-VNBN adsorption systems are −0.145 eV, 0.176 eV, −0.027 eV, and −0.045 eV, respectively. The Qgas is negative for all adsorption systems except the SO2/Rh-VNBN adsorption system. This indicates that electrons are transferred from gases to Rh-VNBN during the adsorption process for most of the SF6 decomposition products (H2S, SO2F2, SOF2).

3.2. Electronic Properties and Mechanisms of the Gas/Rh-VNBN Adsorption Systems

The TDOS and PDOS analyses for various gas adsorption systems are used for in-depth investigation of the electronic properties of gas/Rh-VNBN adsorption systems to elucidate sensing and adsorption mechanisms. As presented in Figure 6, except for the H2S/Rh-VNBN adsorption system, the TDOS values near the Fermi level in the other adsorption systems shift slightly to the left, with more electrons appearing between the valence band and conduction band. As such, most of the adsorption is beneficial to the conductivity of the gas/Rh-VNBN systems; however, the conductivity of the H2S/Rh-VNBN adsorption systems decreases slightly, which is consistent with the change of the band gap.
From the perspective of PDOS, the Rh orbital in the SO2F2/Rh-VNBN adsorption system has relatively little overlap with the frontier atom orbitals of the gas molecule compared to the other three systems; therefore, the Rh 4d orbital is less hybridized with S 3p, O 2p, and F 2p of SO2F2. This suggests that the bonding force between Rh-VNBN and SO2F2 is not as strong as the other three gases (SO2, H2S, SOF2). The PDOS explains why the adsorption energy absolute value of SO2F2/Rh-VNBN is higher than the other three adsorption systems. Moreover, the Rh 4d orbital is strongly hybridized with frontier atom orbitals of SO2, H2S, and SOF2 gas molecules, demonstrating that the bonding force between Rh-VNBN and these three gases is strong. Correspondingly, the PDOS also illustrates that most gas/Rh-VNBN adsorption systems in this study are stable. In summary, the DOS values of gas/Rh-VNBN adsorption systems also further illustrate the potential of Rh-VNBN in sensors and scavengers of SF6-decomposed products.

4. Conclusions

In this study, Rh-VNBN is proposed for the scavenging and detection of SF6-decomposed products. First-principle calculations based on DFT theory are applied to study the configurations, adsorption and sensing process, and electronic properties of Rh-VNBN for SF6-decomposed products. The following conclusions are drawn from the present study.
The Rh atom occupies the nitrogen vacancy and bonds to the three adjacent B atoms to form a stable configuration of Rh-VNBN. The binding energy (Eb) of Rh-VNBN reaches −8.437 eV, indicating that the Rh atom is stably bonded to VNBN. Moreover, the nitrogen vacancy and doped Rh atom significantly improve the conductivity of Rh-VNBN.
  • Based on the analysis of the adsorption energy (Ead), the adsorption processes of SF6 decomposition products on Rh-VNBN are spontaneous and stable. In addition, the changes of the band gap (BG) suggest the sensing properties of Rh-VNBN for SO2, H2S, and SO2F2 are better than that for SOF2. Rh-VNBN exhibits outstanding adsorption and sensing capabilities for various SF6-decomposed gases;
  • The electronic properties of gas/Rh-VNBN systems are studied, contributing to the understanding of the adsorption and sensing mechanisms. Additionally, the DOS further demonstrates the potential of Rh-VNBN for use in sensors and scavengers of SF6-decomposed products;
  • From a long-term perspective, this computational study on gas/Rh-VNBN adsorption systems is important for future research on scavengers and sensors of SF6-decomposed gases, thereby ensuring the safe and stable operation of GIS equipment.

5. Computational Details

All of the first-principle calculations were performed using the DMol3 package in Materials Studio (MS) based on DFT [48], which has been demonstrated to be reasonable in previous experimental and theoretical studies [15,49,50,51,52]. The electron exchange and correlation process was set to the generalized gradient approximation (GGA) of the Perdew–Burke–Ernzerhof (PBE) functional [53]. The double numerical basis with polarization (DNP) was used as the atomic orbital basis set, while the DFT semi-core pseudopotential (DSSP) was applied to process the relativistic effects of the Rh atom [54]. Considering the van der Waals forces of the gases and Rh-VNBN, the semi-empirical dispersion corrections (DFT-D) method proposed by Grimme was applied to better investigate long-range weak interactions [55]. The pure BN monolayer supercell, including 16 B and 16 N atoms, was built with a graphene-like structure. The k-point sample of the Monkhorst–Pack grid was sampled as 8 × 8 × 1 and 5 × 5 × 1 for electronic structure and geometry optimization calculations, respectively [56]. The convergence criteria adopted in this study, including the energy tolerance accuracy, maximum force, and maximum displacement, were set as 10−5 Ha, 2 × 10−3 Ha/Å, and 5 × 10−3 Å, respectively [57]. For static electronic structure calculations, a self-consistent loop energy of 10−6 Ha, global orbital cutoff radius of 5.0 Å, and smearing of 5 × 10−3 Ha were applied [30].
To identify the doping site of the nitrogen vacancy BN monolayer with the best stability, various Rh doping sites were considered and analyzed. In general, the binding energy (Eb) of Rh-VNBN is adopted to assess the doping stability of the Rh atom. The Eb is determined using Formula (1) as presented below:
Eb = ERh-VNBN − ERh − EVNBN
where ERh-VNBN, ERh, and EVNBN are the energy of the Rh-VNBN, Rh atom, and nitrogen vacancy BN monolayer, respectively.
Similarly, to identify the best stability of geometric configurations for SF6 decomposition gases (SO2, H2S, SO2F2, SOF2) adsorbed on the Rh-VNBN, the adsorption energy (Ead) of the gas/Rh-VNBN adsorption system is commonly applied to assess adsorption properties. The Ead is calculated using the following formula:
Ead = Egas/Rh-VNBN − ERh-VNBN − Egas
where Egas/Rh-VNBN, ERh-VNBN, and Egas represent the total energy of the gas/Rh-VNBN adsorption system, isolated Rh-VNBN, and gas molecule, respectively.
Depending on the variation of the band gap (BG), the relevant conductivity (σ) changes of gas/Rh-VNBN system can be calculated using Formula (3):
σ ∝ exp(−BG/2kT)
where T is the temperature in kelvin (K).

Author Contributions

Formal analysis, Z.S.; Investigation, Z.S.; Methodology, Z.S.; Software, S.-Y.X.; Writing—original draft, S.-Y.X.; Writing—review & editing, Z.S. Both authors have read and agreed to the published version of the manuscript.

Funding

This work is supported by the Sichuan Provincial Science and Technology Key R&D Project (2021YFG0199).

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Conflicts of Interest

The authors declare no conflict of interest.

References

  1. Cui, H.; Zhang, X.; Zhang, J.; Zhang, Y. Nanomaterials-based gas sensors of SF6 decomposed species for evaluating the operation status of high-voltage insulation devices. High Volt. 2019, 4, 242–258. [Google Scholar] [CrossRef]
  2. Liu, D.; Gui, Y.; Ji, C.; Tang, C.; Zhou, Q.; Li, J.; Zhang, X. Adsorption of SF6 decomposition components over Pd (1 1 1): A density functional theory study. Appl. Surf. Sci. 2019, 465, 172–179. [Google Scholar] [CrossRef]
  3. Qian, H.; Deng, J.; Xie, Z.; Pan, Z.; Zhang, J.; Zhou, H. Adsorption and Gas Sensing Properties of the Pt3-MoSe2 Monolayer to SOF2 and SO2F2. ACS Omega 2020, 5, 7722–7728. [Google Scholar] [CrossRef] [PubMed] [Green Version]
  4. Liu, M. Adsorption Behavior of Ni-Doped ZnO Monolayer upon SF6 Decomposed Components and Effect of the Applied Electric Field. ACS Omega 2020, 5, 24118–24124. [Google Scholar] [CrossRef] [PubMed]
  5. Singh, A.; Bae, H.; Lee, S.; Shabbiri, K.; Hussain, T.; Lee, H. Highly sensitive and selective sensing properties of modified green phosphorene monolayers towards SF6 decomposition gases. Appl. Surf. Sci. 2020, 512, 145641. [Google Scholar] [CrossRef]
  6. Tang, J.; Liu, F.; Zhang, X.; Meng, Q.; Zhou, J. Partial discharge recognition through an analysis of SF6 decomposition products part 1: Decomposition characteristics of SF6 under four different partial discharges. IEEE Trans. Dielectr. Electr. Insul. 2012, 19, 29–36. [Google Scholar] [CrossRef]
  7. Tang, J.; Liu, F.; Zhang, X.; Meng, Q.; Zhou, J.; Tao, J. Partial discharge recognition through an analysis of SF6 decomposition products part 2: Feature extraction and decision tree-based pattern recognition. IEEE Trans. Dielectr. Electr. Insul. 2012, 19, 37–44. [Google Scholar] [CrossRef]
  8. Koch, H.; Goll, F.; Magier, T.; Juhre, K. Technical aspects of gas insulated transmission lines and application of new insulating gases. IEEE Trans. Dielectr. Electr. Insul. 2018, 25, 1448–1453. [Google Scholar] [CrossRef]
  9. Hyrenbach, M.; Zache, S. Alternative insulation gas for medium-voltage switchgear. In Proceedings of the 2016 Petroleum and Chemical Industry Conference Europe (PCIC Europe), Berlin, Germany, 14–16 June 2016; pp. 1–9. [Google Scholar]
  10. Zhang, X.; Chen, Z.; Chen, D.; Cui, H.; Tang, J. Adsorption behaviour of SO2 and SOF2 gas on Rh-doped BNNT: A DFT study. Mol. Phys. 2020, 118, e1580394. [Google Scholar] [CrossRef]
  11. Wang, D.W.; Wang, X.H.; Yang, A.J.; Chu, J.F.; Lv, P.L.; Liu, Y.; Rong, M.Z. MoTe2: A Promising Candidate for SF6 Decomposition Gas Sensors with High Sensitivity and Selectivity. IEEE Electron Device Lett. 2018, 39, 292–295. [Google Scholar] [CrossRef]
  12. Sun, H.; Gui, Y.; Wei, H.; Long, Y.; Wang, Q.; Tang, C. DFT study of SF6 decomposed products on Pd–TiO2: Gas sensing mechanism study. Adsorption 2019, 25, 1643–1653. [Google Scholar] [CrossRef]
  13. Zhou, Q.; Ju, W.; Su, X.; Yong, Y.; Li, X. Adsorption behavior of SO2 on vacancy-defected graphene: A DFT study. J. Phys. Chem. Solids 2017, 109, 40–45. [Google Scholar] [CrossRef]
  14. Bhimanapati, G.R.; Lin, Z.; Meunier, V.; Jung, Y.; Cha, J.; Das, S.; Xiao, D.; Son, Y.; Strano, M.S.; Cooper, V.R.; et al. Recent Advances in Two-Dimensional Materials beyond Graphene. ACS Nano 2015, 9, 11509–11539. [Google Scholar] [CrossRef]
  15. Zhang, X.; Yu, L.; Wu, X.; Hu, W. Experimental Sensing and Density Functional Theory Study of H2S and SOF2 Adsorption on Au-Modified Graphene. Adv. Sci. 2015, 2, 1500101. [Google Scholar] [CrossRef] [PubMed]
  16. Sun, Z.; Chang, H. Graphene and Graphene-like Two-Dimensional Materials in Photodetection: Mechanisms and Methodology. ACS Nano 2014, 8, 4133–4156. [Google Scholar] [CrossRef]
  17. Xu, M.; Liang, T.; Shi, M.; Chen, H. Graphene-Like Two-Dimensional Materials. Chem. Rev. 2013, 113, 3766–3798. [Google Scholar] [CrossRef] [PubMed]
  18. Yoon, H.J.; Jun, D.H.; Yang, J.H.; Zhou, Z.; Yang, S.S.; Cheng, M.M.-C. Carbon dioxide gas sensor using a graphene sheet. Sens. Actuators B Chem. 2011, 157, 310–313. [Google Scholar] [CrossRef]
  19. Wang, H.; Taychatanapat, T.; Hsu, A.; Watanabe, K.; Taniguchi, T.; Jarillo-Herrero, P.; Palacios, T. BN/Graphene/BN Transistors for RF Applications. IEEE Electron Device Lett. 2011, 32, 1209–1211. [Google Scholar] [CrossRef] [Green Version]
  20. Jain, N.; Bansal, T.; Durcan, C.; Yu, B. Graphene-Based Interconnects on Hexagonal Boron Nitride Substrate. IEEE Electron Device Lett. 2012, 33, 925–927. [Google Scholar] [CrossRef]
  21. Huang, X.-Y.; Chi, Z.-T.; Liu, J.; Li, D.-H.; Sun, X.-J.; Yan, C.; Wang, Y.-C.; Li, H.; Wang, X.-D.; Xie, W.-F. Enhanced gas sensing performance based on p-NiS/n-In2O3 heterojunction nanocomposites. Sens. Actuators B Chem. 2020, 304, 127305. [Google Scholar] [CrossRef]
  22. Liu, J.; Hu, Z.; Zhang, Y.; Li, H.-Y.; Gao, N.; Tian, Z.; Zhou, L.; Zhang, B.; Tang, J.; Zhang, J.; et al. MoS2 Nanosheets Sensitized with Quantum Dots for Room-Temperature Gas Sensors. Nano-Micro Lett. 2020, 12, 59. [Google Scholar] [CrossRef] [Green Version]
  23. Zeng, Y.; Lin, S.; Gu, D.; Li, X. Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations. Nanomaterials 2018, 8, 851. [Google Scholar] [CrossRef] [Green Version]
  24. Wang, G.; Zheng, K.; Huang, Y.; Yu, J.; Wu, H.; Chen, X.; Tao, L.-Q. An investigation of the positive effects of doping an Al atom on the adsorption of CO2 on BN nanosheets: A DFT study. Phys. Chem. Chem. Phys. 2020, 22, 9368–9374. [Google Scholar] [CrossRef] [PubMed]
  25. Bhati, V.S.; Kumar, M.; Banerjee, R. Gas sensing performance of 2D nanomaterials/metal oxide nanocomposites: A review. J. Mater. Chem. C 2021, 9, 8776–8808. [Google Scholar] [CrossRef]
  26. Mistry, K.; Ibrahim, K.H.; Novodchuk, I.; Ngo, H.T.; Imamura, G.; Sanderson, J.; Yavuz, M.; Yoshikawa, G.; Musselman, K.P. Nanomechanical Gas Sensing with Laser Treated 2D Nanomaterials. Adv. Mater. Technol. 2020, 5, 2000704. [Google Scholar] [CrossRef]
  27. Lin, S.; Ye, X.; Johnson, R.S.; Guo, H. First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation. J. Phys. Chem. C 2013, 117, 17319–17326. [Google Scholar] [CrossRef]
  28. Huang, Y.; Yang, T.; Yang, L.; Liu, R.; Zhang, G.; Jiang, J.; Luo, Y.; Lian, P.; Tang, S. Graphene–boron nitride hybrid-supported single Mo atom electrocatalysts for efficient nitrogen reduction reaction. J. Mater. Chem. A 2019, 7, 15173–15180. [Google Scholar] [CrossRef]
  29. Zhou, Y.G.; Yang, P.; Sun, X.; Wang, Z.G.; Zu, X.T.; Gao, F. First-principles study of the noble metal-doped BN layer. J. Appl. Phys. 2011, 109, 084308. [Google Scholar] [CrossRef]
  30. Wan, Q.; Chen, X.; Gui, Y. First-Principles Insight into a Ru-Doped SnS2 Monolayer as a Promising Biosensor for Exhale Gas Analysis. ACS Omega 2020, 5, 8919–8926. [Google Scholar] [CrossRef] [Green Version]
  31. Wu, P.; Zhang, X.; Chen, D.; Tang, J. Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study. Nanoscale Res. Lett. 2020, 15, 186. [Google Scholar] [CrossRef]
  32. He, X.; Gui, Y.; Liu, K.; Xu, L. Comparison of sensing and electronic properties of C2H2 on different transition metal oxide nanoparticles (Fe2O3, NiO, TiO2) modified BNNT (10, 0). Appl. Surf. Sci. 2020, 521, 146463. [Google Scholar] [CrossRef]
  33. Khan, M.A.H.; Thomson, B.; Motayed, A.; Li, Q.; Rao, M.V. Functionalization of GaN Nanowire Sensors With Metal Oxides: An Experimental and DFT Investigation. IEEE Sens. J. 2020, 20, 7138–7147. [Google Scholar] [CrossRef]
  34. Xia, S.-Y.; Tao, L.-Q.; Jiang, T.; Sun, H.; Li, J. Rh-doped h-BN monolayer as a high sensitivity SF6 decomposed gases sensor: A DFT study. Appl. Surf. Sci. 2021, 536, 147965. [Google Scholar] [CrossRef]
  35. Xiong, Z.; Zhong, L.; Wang, H.; Li, X. Structural Defects, Mechanical Behaviors, and Properties of Two-Dimensional Materials. Materials 2021, 14, 1192. [Google Scholar] [CrossRef]
  36. Lee, C.W.; Suh, J.M.; Jang, H.W. Chemical Sensors Based on Two-Dimensional (2D) Materials for Selective Detection of Ions and Molecules in Liquid. Front. Chem. 2019, 7, 708. [Google Scholar] [CrossRef] [PubMed]
  37. Hong, J.; Hu, Z.; Probert, M.; Li, K.; Lv, D.; Yang, X.; Gu, L.; Mao, N.; Feng, Q.; Xie, L.; et al. Exploring atomic defects in molybdenum disulphide monolayers. Nat. Commun. 2015, 6, 6293. [Google Scholar] [CrossRef] [PubMed] [Green Version]
  38. Zhou, N.; Gan, L.; Yang, R.; Wang, F.; Li, L.; Chen, Y.; Li, D.; Zhai, T. Nonlayered Two-Dimensional Defective Semiconductor γ-Ga 2 S 3 toward Broadband Photodetection. ACS Nano 2019, 13, 6297–6307. [Google Scholar] [CrossRef] [PubMed]
  39. Jin, C.; Lin, F.; Suenaga, K.; Iijima, S. Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments. Phys. Rev. Lett. 2009, 102, 195505. [Google Scholar] [CrossRef] [Green Version]
  40. Si, M.S.; Xue, D.S. Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations. Phys. Rev. B 2007, 75, 193409. [Google Scholar] [CrossRef]
  41. Azevedo, S.; Kaschny, J.R.; de Castilho, C.M.C.; de Brito Mota, F. A theoretical investigation of defects in a boron nitride monolayer. Nanotechnology 2007, 18, 495707. [Google Scholar] [CrossRef] [PubMed]
  42. Li, T.; Gui, Y.; Zhao, W.; Tang, C.; Dong, X. Palladium modified MoS2 monolayer for adsorption and scavenging of SF6 decomposition products: A DFT study. Phys. E Low-Dimens. Syst. Nanostruct. 2020, 123, 114178. [Google Scholar] [CrossRef]
  43. Hou, W.; Mi, H.; Peng, R.; Peng, S.; Zeng, W.; Zhou, Q. First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2. Nanomaterials 2021, 11, 314. [Google Scholar] [CrossRef] [PubMed]
  44. Gui, Y.; Chen, W.; Lu, Y.; Tang, C.; Xu, L. Au Catalyst-Modified MoS2 Monolayer as a Highly Effective Adsorbent for SO2F2 Gas: A DFT Study. ACS Omega 2019, 4, 12204–12211. [Google Scholar] [CrossRef] [Green Version]
  45. Li, P.; Hong, Q.; Wu, T.; Cui, H. SOF 2 sensing by Rh-doped PtS2 monolayer for early diagnosis of partial discharge in the SF6 insulation device. Mol. Phys. 2021, 119, e1919774. [Google Scholar] [CrossRef]
  46. Zhu, H.; Cui, H.; He, D.; Cui, Z.; Wang, X. Rh-doped MoTe2 Monolayer as a Promising Candidate for Sensing and Scavenging SF6 Decomposed Species: A DFT Study. Nanoscale Res. Lett. 2020, 15, 129. [Google Scholar] [CrossRef] [PubMed]
  47. Gui, X.; Zhou, Q.; Peng, S.; Xu, L.; Zeng, W. Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study. Phys. E Low-Dimens. Syst. Nanostruct. 2020, 122, 114224. [Google Scholar] [CrossRef]
  48. Delley, B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 2000, 113, 7756–7764. [Google Scholar] [CrossRef]
  49. Zhou, K.; Ma, W.; Zeng, Z.; Chen, R.; Xu, X.; Liu, B.; Li, H.; Li, H.; Li, L. Waste biomass-derived oxygen and nitrogen co-doped porous carbon/MgO composites as superior acetone adsorbent: Experimental and DFT study on the adsorption behavior. Chem. Eng. J. 2020, 387, 124173. [Google Scholar] [CrossRef]
  50. Zhang, D.; Yang, Z.; Li, P.; Pang, M.; Xue, Q. Flexible self-powered high-performance ammonia sensor based on Au-decorated MoSe2 nanoflowers driven by single layer MoS2-flake piezoelectric nanogenerator. Nano Energy 2019, 65, 103974. [Google Scholar] [CrossRef]
  51. Wang, J.; Zhou, Q.; Zeng, W. Competitive adsorption of SF6 decompositions on Ni-doped ZnO (100) surface: Computational and experimental study. Appl. Surf. Sci. 2019, 479, 185–197. [Google Scholar] [CrossRef]
  52. Zhu, X.; Zhang, L.; Zhang, M.; Ma, C. Effect of N-doping on NO2 adsorption and reduction over activated carbon: An experimental and computational study. Fuel 2019, 258, 116109. [Google Scholar] [CrossRef]
  53. Maximoff, S.N.; Ernzerhof, M.; Scuseria, G.E. Current-dependent extension of the Perdew–Burke–Ernzerhof exchange-correlation functional. J. Chem. Phys. 2004, 120, 2105–2109. [Google Scholar] [CrossRef]
  54. Cui, H.; Zhang, G.; Zhang, X.; Tang, J. Rh-doped MoSe2 as a toxic gas scavenger: A first-principles study. Nanoscale Adv. 2019, 1, 772–780. [Google Scholar] [CrossRef] [Green Version]
  55. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27, 1787–1799. [Google Scholar] [CrossRef] [PubMed]
  56. Monkhorst, H.J.; Pack, J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188–5192. [Google Scholar] [CrossRef]
  57. Cui, H.; Zhang, X.; Zhang, J.; Ali Mehmood, M. Interaction of CO and CH 4 Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N 3 -CNTs: A First-Principles Study. ACS Omega 2018, 3, 16892–16898. [Google Scholar] [CrossRef] [PubMed] [Green Version]
Polymers 13 03507 g001 550
Figure 1. (a) Configurations of pure BN monolayer. (b–e) Configurations of the molecules of SF6 decomposition products.
Figure 1. (a) Configurations of pure BN monolayer. (b–e) Configurations of the molecules of SF6 decomposition products.
Polymers 13 03507 g001
Polymers 13 03507 g002 550
Figure 2. Configurations of the Rh-doped nitrogen vacancy BN monolayer. The red circle represents the nitrogen vacancy. (a) VNBN, (b) Rh-VNBN.
Figure 2. Configurations of the Rh-doped nitrogen vacancy BN monolayer. The red circle represents the nitrogen vacancy. (a) VNBN, (b) Rh-VNBN.
Polymers 13 03507 g002
Polymers 13 03507 g003a 550Polymers 13 03507 g003b 550
Figure 3. Electronic properties of Rh-VNBN: (a) band structure of pure BN; (b) band structure of Rh-VNBN; (c) TDOS analysis of BN vs. Rh-VNBN; (d) PDOS analysis of Rh-VNBN.
Figure 3. Electronic properties of Rh-VNBN: (a) band structure of pure BN; (b) band structure of Rh-VNBN; (c) TDOS analysis of BN vs. Rh-VNBN; (d) PDOS analysis of Rh-VNBN.
Polymers 13 03507 g003aPolymers 13 03507 g003b
Polymers 13 03507 g004a 550Polymers 13 03507 g004b 550
Figure 4. Configurations of gas adsorption systems: (a) SO2/Rh-VNBN adsorption system; (b) H2S/Rh-VNBN adsorption system; (c) SO2F2/Rh-VNBN adsorption system; (d) SOF2/Rh-VNBN adsorption system.
Figure 4. Configurations of gas adsorption systems: (a) SO2/Rh-VNBN adsorption system; (b) H2S/Rh-VNBN adsorption system; (c) SO2F2/Rh-VNBN adsorption system; (d) SOF2/Rh-VNBN adsorption system.
Polymers 13 03507 g004aPolymers 13 03507 g004b
Polymers 13 03507 g005 550
Figure 5. Adsorption and sensing properties of the gas/Rh-VNBN adsorption system: (a) Ead values of the four gas/Rh-VNBN adsorption systems; (b) band gap values of the four gas/Rh-VNBN adsorption systems; (c) charge transfer values of the Rh atom in the four gas/Rh-VNBN adsorption systems; (d) charge transfer values of the gas molecules in the four gas/Rh-VNBN adsorption systems.
Figure 5. Adsorption and sensing properties of the gas/Rh-VNBN adsorption system: (a) Ead values of the four gas/Rh-VNBN adsorption systems; (b) band gap values of the four gas/Rh-VNBN adsorption systems; (c) charge transfer values of the Rh atom in the four gas/Rh-VNBN adsorption systems; (d) charge transfer values of the gas molecules in the four gas/Rh-VNBN adsorption systems.
Polymers 13 03507 g005
Polymers 13 03507 g006 550
Figure 6. TDOS and PDOS analyses of gas/Rh-VNBN adsorption systems: (a) SO2/Rh-VNBN adsorption systems; (b) H2S/Rh-VNBN adsorption systems; (c) SO2F2/Rh-VNBN adsorption systems; (d) SOF2/Rh-VNBN adsorption systems.
Figure 6. TDOS and PDOS analyses of gas/Rh-VNBN adsorption systems: (a) SO2/Rh-VNBN adsorption systems; (b) H2S/Rh-VNBN adsorption systems; (c) SO2F2/Rh-VNBN adsorption systems; (d) SOF2/Rh-VNBN adsorption systems.
Polymers 13 03507 g006
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Share and Cite

MDPI and ACS Style

Shi, Z.; Xia, S.-Y. First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products. Polymers 2021, 13, 3507. https://doi.org/10.3390/polym13203507

AMA Style

Shi Z, Xia S-Y. First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products. Polymers. 2021; 13(20):3507. https://doi.org/10.3390/polym13203507

Chicago/Turabian Style

Shi, Zhen, and Sheng-Yuan Xia. 2021. "First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products" Polymers 13, no. 20: 3507. https://doi.org/10.3390/polym13203507

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Metrics

Back to TopTop