Citation: DEB Jyotirmoy, PAUL Debolina, PEGU David, SARKAR Utpal. Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study[J]. Acta Physico-Chimica Sinica, ;2018, 34(5): 537-542. doi: 10.3866/PKU.WHXB201710161 shu

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

Department of Physics, Assam University, Silchar-788011, India

Corresponding author: SARKAR Utpal, utpalchemiitkgp@yahoo.com
Received Date: 2 August 2017
Revised Date: 19 September 2017
Accepted Date: 9 October 2017
Available Online: 16 May 2017
Fund Project: JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award (Grant No. DST/INSPIRE Fellowship/2015/IF150892)JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award DST/INSPIRE Fellowship/2015/IF150892

Herein we have investigated the interaction between hydrazoic acid (HN₃) and a pristine graphyne system based on density functional theory (DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN₃ is adsorbed on graphyne. The electrical conductivity of HN₃-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN₃-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN₃ increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN₃, leading to the possibility of designing graphyne-based sensors for HN₃ detection.
- Graphyne,
- HN₃ molecule,
- DFT,
- Electronic property,
- Adsorption,
- Gas sensor
1. [1]
  Kroto, H. W.; Heath, J. R.; O'Brien, S. C.; Curl, R. F.; Smalley, R.E. Nature 1985, 318, 162. doi: 10.1038/318162a0 doi: 10.1038/318162a0
2. [2]
  Iijima, S. Nature 1991, 354, 56. doi: 10.1038/354056a0 doi: 10.1038/354056a0
3. [3]
  Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Science 2004, 306, 666. doi: 10.1126/science.1102896 doi: 10.1126/science.1102896
4. [4]
  Georgakilas, V.; Perman, J. A.; Tucek, J.; Zboril, R. Chem. Rev. 2015, 115, 4744. doi: 10.1021/cr500304f doi: 10.1021/cr500304f
5. [5]
  Lu, H.; Li, S. -D. J. Mater. Chem. C 2013, 1, 3677. doi: 10.1039/C3TC30302K doi: 10.1039/C3TC30302K
6. [6]
  Yang, M. -Q.; Zhang, N.; Xu, Y. -J. ACS Appl. Mater. Interfaces 2013, 5, 1156. doi: 10.1021/am3029798 doi: 10.1021/am3029798
7. [7]
  Deng, W. -Q.; Matsuda, Y.; Goddard, W. A. J. Am. Chem. Soc. 2007, 129, 9834. doi: 10.1021/ja061443r doi: 10.1021/ja061443r
8. [8]
  Romo-Herrera, J. M.; Terrones, M.; Terrones, H.; Meunier, V. ACS Nano 2008, 2, 2585. doi: 10.1021/nn800612d doi: 10.1021/nn800612d
9. [9]
  Baughman, R. H.; Eckhardt, H.; Kertesz, M. J. Chem. Phys. 1987, 87, 6687. doi: 10.1063/1.453405 doi: 10.1063/1.453405
10. [10]
  Narita, N.; Nagai, S.; Suzuki, S.; Nakao, K. Phys. Rev. B 1998, 58, 11009. doi: 10.1103/PhysRevB.58.11009 doi: 10.1103/PhysRevB.58.11009
11. [11]
  Malko, D.; Neiss, C.; Viñes, F.; Görling, A. Phys. Rev. Lett. 2012, 108, 086804. doi: 10.1103/PhysRevLett.108.086804 doi: 10.1103/PhysRevLett.108.086804
12. [12]
  Kondo, M.; Nozaki, D.; Tachibana, M.; Yumura, T.; Yoshizawa, K. Chem. Phys. 2005, 312, 289. doi: 10.1016/j.chemphys.2004.11.029 doi: 10.1016/j.chemphys.2004.11.029
13. [13]
  Singh, N. B.; Bhattacharya, B.; Sarkar, U. Struct. Chem. 2014, 25, 1695. doi: 10.1007/s11224-014-0440-4 doi: 10.1007/s11224-014-0440-4
14. [14]
  Koo, J.; Huang, B.; Lee, H.; Kim, G.; Nam, J.; Kwon, Y.; Lee, H. J. Phys. Chem. C 2014, 118, 2463. doi: 10.1021/jp4087464 doi: 10.1021/jp4087464
15. [15]
  Shayeganfar, F. J. Phys. Chem. C 2015, 119, 12681. doi: 10.1021/acs.jpcc.5b01560 doi: 10.1021/acs.jpcc.5b01560
16. [16]
  Deb, J.; Bhattacharya, B.; Sarkar, U. J. Phys.: Conf. Ser. 2016, 759, 012038(1/6). doi:10.1088/1742-6596/759/1/012038 doi: 10.1088/1742-6596/759/1/012038
17. [17]
  Bhattacharya, B.; Sarkar, U. J. Phys. Chem. C 2016, 120, 26793. doi: 10.1021/acs.jpcc.6b07478 doi: 10.1021/acs.jpcc.6b07478
18. [18]
  Kang, J.; Li, J.; Wu, F.; Li, S.-S.; Xia, J.-B. J. Phys. Chem. C 2011, 115, 20466. doi: 10.1021/jp206751m doi: 10.1021/jp206751m
19. [19]
  Bhattacharya, B.; Singh, N. B.; Sarkar, U. Int. J. Quantum Chem. 2015, 115, 820. doi: 10.1002/qua.24910 doi: 10.1002/qua.24910
20. [20]
  Pan, J.; Du, S.; Zhang, Y.; Pan, L.; Zhang, Y.; Gao, H.; Pantelides, S. T. Phys. Rev. B 2015, 92, 205429(1/6). doi: 10.1103/PhysRevB.92.205429 doi: 10.1103/PhysRevB.92.205429
21. [21]
  Li, C.; Li, J.; Wu, F.; Li, S.-S.; Xia, J.-B.; Wang, L.-W. J. Phys. Chem. C 2011, 115, 23221. doi: 10.1021/jp208423y doi: 10.1021/jp208423y
22. [22]
  Guo, Y.; Jiang, K.; Xu, B.; Xia, Y.; Yin, J.; Liu, Z. J. Phys. Chem. C 2012, 116, 13837. doi: 10.1021/jp302062c doi: 10.1021/jp302062c
23. [23]
  Hwang, H. J.; Koo, J.; Park, M.; Park, N.; Kwon, Y.; Lee, H. J. Phys. Chem. C 2013, 117, 691. doi: 10.1021/jp3105198 doi: 10.1021/jp3105198
24. [24]
  Deb, J.; Paul, D.; Sarkar, U. AIP Conf. Proc. 2017, 1832, 050106. doi: 10.1063/1.4980339 doi: 10.1063/1.4980339
25. [25]
  Baheshtian, J.; Peyghan, A. A.; Bagheri, Z.; Tabar, M. B. Struct. Chem. 2014, 25, 1. doi: 10.1007/s11224-013-0230-4 doi: 10.1007/s11224-013-0230-4
26. [26]
  Deb, J.; Bhattacharya, B.; Sarkar, U. AIP Conf. Proc. 2016, 1731, 050081. doi: 10.1063/1.4947735 doi: 10.1063/1.4947735
27. [27]
  Omidvar, A.; Mohajeri, A. Mol. Phys. 2015, 113, 3900. doi: 10.1080/00268976.2015.1080388 doi: 10.1080/00268976.2015.1080388
28. [28]
  Deb, J.; Bhattacharya, B.; Paul, D.; Sarkar, U. Phys. E 2016, 84, 330. doi: 10.1016/j.physe.2016.08.006 doi: 10.1016/j.physe.2016.08.006
29. [29]
  Srinivasu, K.; Ghosh, S. K. J. Phys. Chem. C 2012, 116, 5951. doi: 10.1021/jp212181h doi: 10.1021/jp212181h
30. [30]
  Bhattacharya, B.; Sarkar, U.; Seriani, N. J. Phys. Chem. C 2016, 120, 26579. doi: 10.1021/acs.jpcc.6b07092 doi: 10.1021/acs.jpcc.6b07092
31. [31]
  Chattaraj, P. K.; Sarkar, U. Int. J. Quantum Chem. 2003, 91, 633. doi: 10.1002/qua.10486 doi: 10.1002/qua.10486
32. [32]
  Chattaraj, P. K.; Sarkar, U.; Parthasarathi, R.; Subramanian, V. Int. J. Quantum Chem. 2005, 101, 690. doi: 10.1002/qua.20334 doi: 10.1002/qua.20334
33. [33]
  Chattaraj, P. K.; Sarkar, U. Comp. Theor. Chem. 2007, 19, 269. doi: 10.1016/S1380-7323(07)80014-8 doi: 10.1016/S1380-7323(07)80014-8
34. [34]
  Sarkar, U.; Khatua, M.; Chattaraj, P. K. Phys. Chem. Chem. Phys. 2012, 14, 1716. doi: 10.1039/c1cp22862e doi: 10.1039/c1cp22862e
35. [35]
  Sarkar, U.; Giri, S.; Chattaraj, P. K. J. Phys. Chem. A 2009, 113, 10759. doi: 10.1021/jp902374d doi: 10.1021/jp902374d
36. [36]
  Khatua, M.; Sarkar, U.; Chattaraj, P. K. Eur. Phys. J. D 2014, 68, 1. doi: 10.1140/epjd/e2013-40472-y doi: 10.1140/epjd/e2013-40472-y
37. [37]
  Chattaraj, P. K.; Khatua, M.; Sarkar, U. Int. J. Quantum Chem. 2015, 115, 144. doi: 10.1002/qua.24801 doi: 10.1002/qua.24801
38. [38]
  Deb, J.; Bhattacharya, B.; Singh, N. B.; Sarkar, U. Struct. Chem. 2016, 27, 1221. doi: 10.1007/s11224-016-0747-4 doi: 10.1007/s11224-016-0747-4
39. [39]
  Peyghan, A. A.; Rastegar, S. F.; Hadipour, N. L. Phys. Lett. A 2014, 378, 2184. doi: 10.1016/j.physleta.2014.05.016 doi: 10.1016/j.physleta.2014.05.016
40. [40]
  Majidi, R.; Karami, A. R. Phys. E 2014, 59, 169. doi: 10.1016/j.physe.2014.01.019 doi: 10.1016/j.physe.2014.01.019
41. [41]
  Shekar, S. C.; Swathi, R. S. J. Phys. Chem. C 2014, 118, 4516. doi: 10.1021/jp412791v doi: 10.1021/jp412791v
42. [42]
  Ordejón, P.; Artacho, E.; Soler, J. M. Phys. Rev. B 1996, 53, R10441. doi: 10.1103/PhysRevB.53.R10441 doi: 10.1103/PhysRevB.53.R10441
43. [43]
  Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Portal, D. S. J. Phys. Condens. Matter 2002, 14, 2745. doi: 10.1088/0953-8984/14/11/302 doi: 10.1088/0953-8984/14/11/302
44. [44]
  Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865 doi: 10.1103/PhysRevLett.77.3865
45. [45]
  Troullier, N.; Martins, J. Solid State Commun. 1990, 74, 613. doi: 10.1016/0038-1098(90)90686-6 doi: 10.1016/0038-1098(90)90686-6
46. [46]
  Grimme, S. J. Comput. Chem. 2006, 27, 1787. doi: 10.1002/jcc.20495 doi: 10.1002/jcc.20495
47. [47]
  Parr, R. G.; Chattaraj, P. K. J. Am. Chem. Soc. 1991, 113, 1854. doi: 10.1021/ja00005a072 doi: 10.1021/ja00005a072
48. [48]
  Ghara, M.; Pan, S.; Deb, J.; Kumar, A.; Sarkar, U.; Chattaraj, P. K. J. Chem. Sci. 2016, 10, 15378. doi: 10.1007/s12039-016-1150-9 doi: 10.1007/s12039-016-1150-9
1. [1]
  Yue Li , Minghao Fan , Conghui Wang , Yanxun Li , Xiang Yu , Jun Ding , Lei Yan , Lele Qiu , Yongcai Zhang , Longlu Wang . 3D layer-by-layer amorphous MoS_x assembled from [Mo₃S₁₃]^2- clusters for efficient removal of tetracycline: Synergy of adsorption and photo-assisted PMS activation. Chinese Chemical Letters, 2024, 35(9): 109764-. doi: 10.1016/j.cclet.2024.109764
2. [2]
  Tsegaye Tadesse Tsega , Jiantao Zai , Chin Wei Lai , Xin-Hao Li , Xuefeng Qian . Earth-abundant CuFeS2 nanocrystals@graphite felt electrode for high performance aqueous polysulfide/iodide redox flow batteries. Chinese Journal of Structural Chemistry, 2024, 43(1): 100192-100192. doi: 10.1016/j.cjsc.2023.100192
3. [3]
  Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010
4. [4]
  Yu Deng , Yan Liu , Yonghui Deng , Jinsheng Cheng , Yidong Zou , Wei Luo . In situ sulfur-doped mesoporous tungsten oxides for gas sensing toward benzene series. Chinese Chemical Letters, 2024, 35(7): 108898-. doi: 10.1016/j.cclet.2023.108898
5. [5]
  Xiao-Hong Yi , Chong-Chen Wang . Metal-organic frameworks on 3D interconnected macroporous sponge foams for large-scale water decontamination: A mini review. Chinese Chemical Letters, 2024, 35(5): 109094-. doi: 10.1016/j.cclet.2023.109094
6. [6]
  Zixuan Zhu , Xianjin Shi , Yongfang Rao , Yu Huang . Recent progress of MgO-based materials in CO₂ adsorption and conversion: Modification methods, reaction condition, and CO₂ hydrogenation. Chinese Chemical Letters, 2024, 35(5): 108954-. doi: 10.1016/j.cclet.2023.108954
7. [7]
  Run-Han Li , Tian-Yi Dang , Wei Guan , Jiang Liu , Ya-Qian Lan , Zhong-Min Su . Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters. Chinese Chemical Letters, 2024, 35(5): 108805-. doi: 10.1016/j.cclet.2023.108805
8. [8]
  Chaozheng He , Jia Wang , Ling Fu , Wei Wei . Nitric oxide assists nitrogen reduction reaction on 2D MBene: A theoretical study. Chinese Chemical Letters, 2024, 35(5): 109037-. doi: 10.1016/j.cclet.2023.109037
9. [9]
  Ting-Ting Huang , Jin-Fa Chen , Juan Liu , Tai-Bao Wei , Hong Yao , Bingbing Shi , Qi Lin . A novel fused bi-macrocyclic host for sensitive detection of Cr₂O₇²⁻ based on enrichment effect. Chinese Chemical Letters, 2024, 35(7): 109281-. doi: 10.1016/j.cclet.2023.109281
10. [10]
  Linshan Peng , Qihang Peng , Tianxiang Jin , Zhirong Liu , Yong Qian . Highly efficient capture of thorium ion by citric acid-modified chitosan gels from aqueous solution. Chinese Chemical Letters, 2024, 35(5): 108891-. doi: 10.1016/j.cclet.2023.108891
11. [11]
  Haodong Wang , Xiaoxu Lai , Chi Chen , Pei Shi , Houzhao Wan , Hao Wang , Xingguang Chen , Dan Sun . Novel 2D bifunctional layered rare-earth hydroxides@GO catalyst as a functional interlayer for improved liquid-solid conversion of polysulfides in lithium-sulfur batteries. Chinese Chemical Letters, 2024, 35(5): 108473-. doi: 10.1016/j.cclet.2023.108473
12. [12]
  Dan Luo , Jinya Tian , Jianqiao Zhou , Xiaodong Chi . Anthracene-bridged "Texas-sized" box for the simultaneous detection and uptake of tryptophan. Chinese Chemical Letters, 2024, 35(9): 109444-. doi: 10.1016/j.cclet.2023.109444
13. [13]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
14. [14]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
15. [15]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
16. [16]
  Dan-Ying Xing , Xiao-Dan Zhao , Chuan-Shu He , Bo Lai . Kinetic study and DFT calculation on the tetracycline abatement by peracetic acid. Chinese Chemical Letters, 2024, 35(9): 109436-. doi: 10.1016/j.cclet.2023.109436
17. [17]
  Ruiying Liu , Li Zhao , Baishan Liu , Jiayuan Yu , Yujie Wang , Wanqiang Yu , Di Xin , Chaoqiong Fang , Xuchuan Jiang , Riming Hu , Hong Liu , Weijia Zhou . Modulating pollutant adsorption and peroxymonosulfate activation sites on Co3O4@N,O doped-carbon shell for boosting catalytic degradation activity. Chinese Journal of Structural Chemistry, 2024, 43(8): 100332-100332. doi: 10.1016/j.cjsc.2023.100332
18. [18]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715
19. [19]
  Cunjun Li , Wencong Liu , Xianlei Chen , Liang Li , Shenyu Lan , Mingshan Zhu . Adsorption and activation of peroxymonosulfate on BiOCl for carbamazepine degradation: The role of piezoelectric effect. Chinese Chemical Letters, 2024, 35(10): 109652-. doi: 10.1016/j.cclet.2024.109652
20. [20]
  Tao Ban , Xi-Yang Yu , Hai-Kuo Tian , Zheng-Qing Huang , Chun-Ran Chang . One-step conversion of methane and formaldehyde to ethanol over SA-FLP dual-active-site catalysts: A DFT study. Chinese Chemical Letters, 2024, 35(4): 108549-. doi: 10.1016/j.cclet.2023.108549

Get Citation

PDF

XML

Metrics

PDF Downloads(8)
Abstract views(370)
HTML views(36)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142