Borophene: a promising adsorbent material with strong ability and capacity for SO2 adsorption
Source abstract
Abstract
Density functional theory (DFT) method was employed in this work to theoretically study the adsorption behavior of borophene towards SO2 molecules. The adsorption systems for one molecule and up to eight molecules were conducted to comprehensively understand adsorption ability and capacity of borophene upon SO2. The density of state (DOS) was also analyzed to help understand the electronic behavior of adsorption processes. Results indicate that the borophene has good adsorption ability and capacity towards SO2 molecule that up to seven molecules could be adsorbed on its surface by chemisorption according to the relaxed adsorption configuration combined with large values of Ead and QT in this system. Our calculations would be meaningful for exploitation of such material being applied as SO2 adsorbent in the near future.
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Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Advanced Battery Materials and Technologies · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (48)
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1. D. Chen, X. Zhang, Ju Tang, J. Fang, Y. Li, H. Liu, Adsorption and dissociation mechanism of SO2 and H2S on Pt decorated graphene: a DFT-D3 study[J]. Appl. Phys. A 124(6), 404 (2018)10.1007/s00339-018-1827-7 ↗
2. L. Wang, C.R. Dean. One-dimensional electrical contact to a two-dimensional material[J]. Science 342(6158), 614–617 (2013)10.1126/science.1244358 ↗
3. V.R. Khalap, T. Sheps, A.A. Kane, P.G. Collins. hydr ogen sensing and sensitivity of palladium-decorated single-walled carbon nanotubes with defects[J]. Nano Lett. 10(3), 896 (2010)10.1021/nl9036092 ↗
4. A.A. Balandin, Thermal properties of graphene and nanostructured carbon materials[J]. Nat. Mater. 10(8), 569 (2011)10.1038/nmat3064 ↗
5. J. Beheshtian, A.A. Peyghan, M. Noei, Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde[J]. Sens. Actuators B 181, 829–834 (2013)10.1016/j.snb.2013.02.086 ↗
6. S.F. Rastegar, A.A. Peyghan, N.L. Hadipour, Response of Si- and Al-doped graphenes toward HCN: a computational study[J]. Appl. Surf. Sci. 265(1), 412–417 (2013)10.1016/j.apsusc.2012.11.021 ↗
7. J. Beheshtian, M.T. Baei, A.A. Peyghan, Z. Bagheri. Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study[J]. J. Mol. Model. 18(10), 4745–4750 (2012)10.1007/s00894-012-1476-2 ↗
8. S.F. Rastegar, A. Ahmadi Peyghan, H.R. Ghenaatian, N.L. Hadipour, NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies[J]. Appl. Surf. Sci. 274(5), 217–220 (2013)10.1016/j.apsusc.2013.03.019 ↗
9. J. Dauber, A.A. Sagade, M. Oellers, K. Watanabe, T. Taniguchi, D. Neumaier, C. Stampfer, Ultra-sensitive Hall sensors based on graphene encapsulated in hexagonal boron nitride[J]. Appl. Phys. Lett. 106(19), 973–989 (2015)10.1063/1.4919897 ↗
10. H. Dai, P. Fa, Q. Xiao, Lou, Application of SnO2/MWCNTs nanocomposite for SF6 decomposition gas sensor[J]. Physica Status Solidi 208(7), 1714–1717 (2011)10.1002/pssa.201026562 ↗
11. F.F. Zhu, W.J. Chen, Y. Xu, C.L. Gao, D.D. Guan, C.H. Liu, D. Qian, S.C. Zhang, J. F. Jia. Epitaxial growth of two-dimensional stanene[J]. Nat. Mater. 14(10), 1020–1025 (2015)10.1038/nmat4384 ↗
12. S. Zhang, S. Guo, Z. Chen, Y. Wang, H. Gao, J. Gómez-Herrero, P. Ares, F. Zamora, Z. Zhu, H. Zeng. Recent progress in 2D group-VA semiconductors: from theory to experiment[J]. Chem. Soc. Rev. 47(3), 982–1021 (2018)10.1039/C7CS00125H ↗
13. S. Zhang, Z. Yan, Y. Li, Z. Chen, H. Zeng. Atomically thin arsenene and antimonene: semimetal-semiconductor and indirect-direct band-gap transitions[J]. Angew. Chem. 54(10), 3112 (2015)10.1002/anie.201411246 ↗
14. A. Star, V. Joshi, S. Skarupo, D. Thomas, J.C. Gabriel. Gas sensor array based on metal-decorated carbon nanotubes[J]. J. Phys. Chem. B 110(42), 21014–21020 (2006)10.1021/jp064371z ↗
15. D. Chen, X. Zhang, Ju Tang, H. Cui, Y. Li, Noble metal (Pt or Au)-doped monolayer MoS 2 as a promising adsorbent and gas-sensing material to SO 2, SOF 2 and SO2 F 2 : a DFT study[J]. Appl. Phys. A 124(2), 194 (2018)10.1007/s00339-018-1629-y ↗
16. A.J. Mannix, X.F. Zhou, B. Kiraly, J.D. Wood, D. Alducin, B.D. Myers, X. Liu, B.L. Fisher, U. Santiago, J.R. Guest. Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs[J]. Science 350(6267), 1513–1516 (2015)10.1126/science.aad1080 ↗
17. X. Tan, H.A. Tahini, S.C. Smith. Borophene as a promising material for charge-modulated switchable CO2 capture[J]. Acs Appl. Mater. Interfaces, 2017, 9 (23)10.1021/acsami.7b03676 ↗
18. L. Li, H. Zhang, X. Cheng, The high hydrogen storage capacities of Li-decorated borophene[J]. Comput. Mater. Sci. 137, 119–124 (2017)10.1016/j.commatsci.2017.05.032 ↗
19. V. Shukla, J. Wärnå, N.K. Jena, A. Grigoriev. Toward the Realization of 2D Borophene Based Gas Sensor[J]. Journal of Physical Chemistry C, 2017, 121 (48)10.1021/acs.jpcc.7b09552 ↗
20. N. Karmodak, E.D. Jemmis, The role of holes in borophenes: an Ab initio study of their structure and stability with and without metal templates[J]. Angew Chem Int Ed Engl 129(34), 10093–10097 (2017)10.1002/anie.201610584 ↗
21. R.C. Xiao, D.F. Shao, W.J. Lu, H.Y. Lv, J.Y. Li, Y.P. Sun. Enhanced superconductivity by strain and carrier-doping in borophene: a first principles prediction[J]. Appl. Phys. Lett. 109(12), 666 (2016)10.1063/1.4963179 ↗
22. B. Mortazavi, A. Dianat, O. Rahaman, G. Cuniberti, T. Rabczuk, Borophene as an anode material for Ca, Mg, Na or Li ion storage: a first-principle study[J]. J. Power Sources 329, 456–461 (2016)10.1016/j.jpowsour.2016.08.109 ↗
23. E. Rangel, E. Sansores, Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters[J]. Int. J. Hydrogen Energy 39(12), 6558–6566 (2014)10.1016/j.ijhydene.2014.02.062 ↗
24. A. Omidvar. Borophene, A novel boron sheet with a hexagonal vacancy offering high sensitivity for hydrogen cyanide detection[J]. Comput. Theor. Chem. 1115, 179–184 (2017)10.1016/j.comptc.2017.06.018 ↗
25. A.S. Kootenaei, G. Ansari, B 36 borophene as an electronic sensor for formaldehyde: quantum chemical analysis[J]. Phys. Lett. A 380(34), 2664–2668 (2016)10.1016/j.physleta.2016.06.016 ↗
26. T. Liu, Y. Chen, M. Zhang, L. Yuan, C. Zhang, J. Wang, J. Fan. A first-principles study of gas molecule adsorption on borophene[J]. Aip Advances 7(12), 125007 (2017)10.1063/1.5005959 ↗
27. K. Patel, B. Roondhe, S.D. Dabhi, P.K. Jha. A new flatland buddy as toxic gas scavenger: A first principles study[J]. J. Haz. Mater. 2018, 35110.1016/j.jhazmat.2018.03.006 ↗
28. S. Guo, Lu Yuan, X. Liu, W. Zhou, X. Song, S. Zhang, First-principles study of SO2 sensors based on phosphorene and its isoelectronic counterparts: GeS, GeSe, SnS, SnSe[J]. Chem. Phys. Lett. 686, 83–87 (2017)10.1016/j.cplett.2017.08.030 ↗
29. X. Zhang, H. Cui, X. Dong, D. Chen, Ju Tang. Adsorption performance of Rh decorated SWCNT upon SF6 decomposed components based on DFT method[J]. Applied Surface Science, 201710.1016/j.apsusc.2017.05.127 ↗
30. H. Cui, Q. Li, G. Qiu, J. Wang, Carbon-chain inserting effect on electronic behavior of single-walled carbon nanotubes: a density functional theory study[J]. Mrs Commun. 8(1), 189–193 (2018)10.1557/mrc.2018.20 ↗
31. H. Cui, X. Zhang, D. Chen, Ju Tang. Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: A DFT study[J]. Applied Surface Science, 201810.1016/j.apsusc.2018.03.232 ↗
32. R. Wang, D. Zhang, Y. Zhang, C. Liu, Boron-doped carbon nanotubes serving as a novel chemical sensor for formaldehyde[J]. J. Phys. Chem. B 110(37), 18267–18271 (2006)10.1021/jp061766+ ↗
33. S. Lee, I.C. Geol, W. Ji, Koh, Seung Soon Jang, Adsorption of β-d-glucose and cellobiose on kaolinite surfaces: density functional theory (DFT) approach[J]. Appl. Clay Sci. 71, 73–81 (2013)10.1016/j.clay.2012.11.002 ↗
34. R.E. Ambrusi, C. Romina, M.G. Luna, M.E Sandoval, P. Bechthold, A. Juan. Rhodium clustering process on defective (8,0) SWCNT: analysis of chemical and physical properties using density functional theory[J]. Appl. Surface Sci., 2017, 42510.1016/j.apsusc.2017.07.070 ↗
35. Y. Li, M. Hodak, W. Lu. Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: an ab initio investigation[J]. Carbon 101, 177–183 (2016)10.1016/j.carbon.2016.01.092 ↗
36. X. Zhang, H. Cui, Y. Gui. Synthesis of graphene-based sensors and application on detecting SF6 decomposing products: a review[J]. Sensors, 2017, 17 (2)10.3390/s17020363 ↗
37. H.R. Jiang, Z. Lu, M.C. Wu, F. Ciucci, T.S. Zhao. Borophene: a promising anode material offering high specific capacity and high rate capability for lithium-ion batteries[J]. Nano Energy 23, 97–104 (2016)10.1016/j.nanoen.2016.03.013 ↗
38. X.Y. Liu, J.M. Zhang, K.W. Xu, V. Ji, Improving SO2 gas sensing properties of graphene by introducing dopant and defect: A first-principles study[J]. Appl. Surf. Sci. 313(9), 405–410 (2014)
39. A.S. Rad, S.S. Shabestari, S. Mohseni. Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations[J]. J. Solid State Chem. 237, 204–210 (2016)10.1016/j.jssc.2016.02.023 ↗
40. X. Zhang, H. Cui, J. Zhang, Ju Tang, Adsorption characteristic of Pd-4 cluster carbon nanotube towards transformer oil dissolved components: A simulation[J]. Appl. Surf. Sci. 419, 802–810 (2017)10.1016/j.apsusc.2017.05.004 ↗
41. H. Cui, X. Zhang, D. Chen, Ju Tang. Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: a DFT study[J]. Applied Surface Science, 2018, 44710.1016/j.apsusc.2018.03.232 ↗
42. X. Zhang, H. Cui, D. Chen, X. Dong, Ju Tang. Electronic structure and H2S adsorption property of Pt3 cluster decorated (8, 0) SWCNT[J]. Applied Surface Science, 2018, 42810.1016/j.apsusc.2017.09.084 ↗
43. N. Cuong, D.H. Thanh, Y.T. Chi, Kim, Tadaoki Mitani, Structural and electronic properties of Ptn (n = 3, 7, 13) clusters on metallic single wall carbon nanotube[J]. Physica Status Solidi 243(13), 3472–3475 (2010)10.1002/pssb.200669166 ↗
44. M. Yoosefian, M. Zahedi, A. Mola, S. Naserian, A DFT comparative study of single and double SO 2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube[J]. Appl. Surf. Sci. 349, 864–869 (2015)10.1016/j.apsusc.2015.05.088 ↗
45. K. Li, W. Wang, Dapeng Cao. Metal (Pd, Pt)-decorated carbon nanotubes for CO and NO sensing[J]. Sens. & Actuators B Chem. 159(1), 171–177 (2011)10.1016/j.snb.2011.06.068 ↗
46. M. Ganji, N. Darvish, M. Sharifi, Ardjmand, Morteza Ghorbanzadeh Ahangari. Pt-decorated graphene as superior media for H2S adsorption: a first-principles study[J]. Appl. Surf. Sci. 261(3), 697–704 (2012)10.1016/j.apsusc.2012.08.083 ↗
47. M. Penza, R. Rossi, M. Alvisi, G. Cassano, M.A. Signore, E. Serra, R. Giorgi. Pt- and Pd-nanoclusters functionalized carbon nanotubes networked films for sub-ppm gas sensors[J]. Sens. Actuators B Chem. 135(1), 289–297 (2008)10.1016/j.snb.2008.08.024 ↗
48. H. Cui, X. Zhang, J. Zhang, Ju Tang. Adsorption behaviour of SF6 decomposed species onto Pd4-decorated single-walled CNT: a DFT study[J]. Molecular Physics, 2018, (53):1–710.1080/00268976.2018.1451930 ↗