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A combined experimental and theoretical investigation of the adsorption of 4-Nitrophenol on activated biocarbon using DFT method

  • Environmental Engineering
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Abstract

Porous activated biocarbon from Ravenna grass was utilized as an adsorbent for the removal of 4-Nitrophenol from aqueous solution. Chemical activation process using potassium hydroxide was adopted for the activated biocarbon preparation. The essential features of the prepared adsorbent represented by BET surface area, pore volume and pHZPC were 919 m2g−1, 0.324 cm3g−1 and 8.1 respectively. SEM, FTIR, XRD and TGA analysis revealed the microcrystallite and porous structure of the synthesized biocarbon with abundant functional groups and high thermal stability. Batch adsorption tests were conducted for 4-Nitrophenol adsorption, and the optimum adsorbent dose, pH, initial 4-Nitrophenol concentration and contact time were found to be 0.5 g, 7, 400 mgL−1 and 40 minutes, respectively. The equilibrium isotherm study revealed the suitability of the Langmuir isotherm with a maximum adsorption capacity of 50.89 mg/g. The pseudo-second-order kinetic model well represented the adsorption kinetics data, while thermodynamics study indicated the spontaneity (ΔG<0) and endothermic nature (ΔH>0) of the adsorption of 4-Nitrophenol. Density functional theory (DFT) calculations performed at the B3LYP level indicated that the interaction of 4-Nitrophenol with pristine and functionalized activated biocarbon is favorable.

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References

  1. N. G. Rincón-Silva, J. C. Moreno-Piraján and L. Giraldo, Adsorption, 22, 33 (2016).

    Article  CAS  Google Scholar 

  2. I. Ipek, N. Kabay and M. Yüksel, J. Water Process Eng., 16, 206 (2017).

    Article  Google Scholar 

  3. R. R. Karri, J. N. Sahu and N. S. Jayakumar, J. Taiwan Inst. Chem. Eng., 80, 472 (2017).

    Article  CAS  Google Scholar 

  4. E. Z-Flores, M. Abatal, A. Bassam, L. Trujillo, P. Juárez-Smith and Y. El Hamzaoui, J. Clean. Prod., 161, 860 (2017).

    Article  CAS  Google Scholar 

  5. A. Sukan and S. Sargin, J. Biomater. Nanobiotechnol., 4, 300 (2013).

    Article  CAS  Google Scholar 

  6. L. G. C. Villegas, N. Mashhadi, M. Chen, D. Mukherjee, K. E. Taylor and N. Biswas, Curr. Pollut. Reports, 2, 157 (2016).

    Article  CAS  Google Scholar 

  7. E. Yagmur, S. Turkoglu, A. Banford and Z. Aktas, J. Clean. Prod., 149, 1109 (2017).

    Article  CAS  Google Scholar 

  8. S. K. Nadavala, H. Che Man and H. Woo, BioResources, 9, 5155 (2014).

    Article  Google Scholar 

  9. A. Q. Jaradat, S. Gharaibeh and M. Abu Irjei, Water Environ. J., 32, 134 (2018).

    Article  CAS  Google Scholar 

  10. Y. Jiang, G. Ni, G. Zhao, Y. Meng, J. Li and X. Wang, Plasma Process. Polym., 10, 353 (2013).

    Article  CAS  Google Scholar 

  11. F. Khazaali, A. Kargari and M. Rokhsaran, Desalin. Water Treat., 52, 7543 (2013).

    Article  CAS  Google Scholar 

  12. Y. Wu, G. Tian, H. Tan and X. Fu, Desalin. Water Treat., 51, 37 (2013).

    Google Scholar 

  13. N. Rabaaoui, M. E. K. Saad, Y. Moussaoui, M. S. Allagui, A. Bedoui and E. Elaloui, J. Hazard. Mater., 250-251, 447 (2013).

    Article  CAS  PubMed  Google Scholar 

  14. M. Tian, S. S. Thind, J. S. Dondapati, X. Li and A. Chen, Chemosphere, 209, 182 (2018).

    Article  CAS  PubMed  Google Scholar 

  15. V. Peings, J. Frayret and T. Pigot, J. Environ. Manage., 157, 287 (2015).

    Article  CAS  PubMed  Google Scholar 

  16. Y. Song, J. Jiang, J. Ma, S. Y. Pang, Y. Z. Liu, Y. Yang, C. W. Luo, J. Q. Zhang, J. Gu and W. Qin, Environ. Sci. Technol., 49, 11764 (2015).

    Article  CAS  PubMed  Google Scholar 

  17. Y. Tu, Y. Xiong, S. Tian, L. Kong and C. Descorme, J. Hazard. Mater., 276, 88 (2014).

    Article  CAS  PubMed  Google Scholar 

  18. M. Kuosa, J. Kallas and A. Häkkinen, J. Environ. Chem. Eng., 3, 325 (2015).

    Article  CAS  Google Scholar 

  19. M. Madani, M. Aliabadi, B. Nasernejad, R. K. Abdulrahman, M. Y. Kilic and K. Kestioglu, Desalin. Water Treat., 53, 2031 (2015).

    Article  CAS  Google Scholar 

  20. K. Akin, I. Arslan-Alaton, O. H. Tugba and M. Bekbolet, Chem. Eng. J., 224, 4 (2013).

    Article  CAS  Google Scholar 

  21. G. Moussavi, S. Ghodrati and A. Mohseni-Bandpei, J. Biotechnol., 184, 111 (2014).

    Article  CAS  PubMed  Google Scholar 

  22. H. Jalayeri, F. Doulati Ardejani, R. Marandi and S. Rafiee pur, Arab. J. Geosci., 6, 3847 (2013).

    Article  CAS  Google Scholar 

  23. D. Y. Xu and Z. Yang, Chemosphere, 92, 391 (2013).

    Article  CAS  PubMed  Google Scholar 

  24. J. A. Torres, P. M. B. Chagas, M. C. Silva, C. D. Dos Santos and A. D. Corrêa, Environ. Technol. (United Kingdom), 37, 1288 (2016).

    CAS  Google Scholar 

  25. S. Aber, A. Khataee and M. Sheydaei, Bioresour. Technol., 100, 6586 (2009).

    Article  CAS  PubMed  Google Scholar 

  26. H. Fan, L. Shi, H. Shen and K. Xie, RSC Adv., 6, 109983 (2016).

    Article  CAS  Google Scholar 

  27. B. Li, Energy Environ. Sci., 9, 102 (2016).

    Article  CAS  Google Scholar 

  28. K. Ngaosuwan, J. G. Goodwin and P. Prasertdham, Renew. Energy, 86, 262 (2016).

    Article  CAS  Google Scholar 

  29. A. Mullick, S. Moulik and S. Bhattacharjee, Indian Chem. Eng., 60, 58 (2017).

    Article  CAS  Google Scholar 

  30. N. You, J. Li, H. Fan and H. Shen, J. Adv. Res., 15, 77 (2018).

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  31. G. Selvaraju, N. Kartini and A. Bakar, J. Clean. Prod., 141, 989 (2016).

    Article  CAS  Google Scholar 

  32. A. Kumar and H. M. Jena, J. Clean. Prod., 137, 1246 (2016).

    Article  CAS  Google Scholar 

  33. P. T. Dhorabe, D. H. Lataye and R. S. Ingole, Water Sci. Technol., 73, 955 (2016).

    CAS  PubMed  Google Scholar 

  34. X. Liu, F. Wang and S. Bai, Water Sci. Technol., 72, 2229 (2015).

    Article  CAS  PubMed  Google Scholar 

  35. P. T. Dhorabe, D.H. Lataye and R.S. Ingole, J. Hazardous, Toxic, Radioact. Waste, 21, 4016015 (2017).

    Article  Google Scholar 

  36. L. M. Cam, L. Van Khu and N. N. Ha, J. Mol. Model., 19, 4395 (2013).

    Article  CAS  Google Scholar 

  37. F. Shen, J. Liu, Z. Zhang, Y. Dong and C. Gu, Fuel Process. Technol., 171, 258 (2018).

    Article  CAS  Google Scholar 

  38. B. Padak, M. Brunetti, A. Lewis and J. Wilcox, Environ. Prog., 25, 319 (2006).

    Article  CAS  Google Scholar 

  39. L. R. Radovic, Carbon N. Y., 43, 907 (2005).

    Article  CAS  Google Scholar 

  40. D. Cortés-Arriagada, L. Sanhueza and M. Santander-Nelli, J. Mol. Model., 19, 3569 (2013).

    Article  CAS  PubMed  Google Scholar 

  41. J. Liu, W. Qu, S.W. Joo and C. Zheng, Chem. Eng. J., 184, 163 (2012).

    Article  CAS  Google Scholar 

  42. B. M. Babic, S. K. Milonjic, M. J. Polovina and B. V. Kaludierovic, Carbon N. Y., 37, 477 (1999).

    Article  CAS  Google Scholar 

  43. Y. S. Ho, G. McKay, D. A. J. Wase and C.F. Forster, Adsorpt. Sci. Technol., 18, 639 (2000).

    Article  CAS  Google Scholar 

  44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian Inc., Wallingford CT, Wallingford CT (2009).

  45. M. L. Martínez, M. M. Torres, C. A. Guzmán and D. M. Maestri, Ind. Crops Prod., 23, 23 (2006).

    Article  CAS  Google Scholar 

  46. I. I. Gurten, M. Ozmak, E. Yagmur and Z. Aktas, Biomass Bioenergy, 37, 73 (2012).

    Article  CAS  Google Scholar 

  47. J. Matos, C. Nahas, L. Rojas and M. Rosales, J. Hazard. Mater., 196, 360 (2011).

    Article  CAS  PubMed  Google Scholar 

  48. D. Angin, Fuel, 115, 804 (2014).

    Article  CAS  Google Scholar 

  49. S. Li, K. Han, J. Li, M. Li and C. Lu, Micropor. Mesopor. Mater., 243, 291 (2017).

    Article  CAS  Google Scholar 

  50. B. H. Diya’uddeen, I. A. Mohammed, A. Ahmed and B. Y. Jibril, Agric. Eng. Int., 10, 1 (2008).

    Google Scholar 

  51. J. Bartram and R. Ballance, Water Quality Monitoring: A Practical Guide to the Design and Implementation of Freshwater Quality Studies and Monitoring Programmes, 1st Ed. (E & FN Spon, 1996).

  52. H. Soni and P. Padmaja, J. Porous Mater., 21, 275 (2014).

    Article  CAS  Google Scholar 

  53. H. Moazed and S. B. Nasab, J. Mol. Liq., 211, 448 (2015).

    Article  CAS  Google Scholar 

  54. D. Balarak, Int. J. ChemTech Res., 9, 681 (2016).

    CAS  Google Scholar 

  55. S. N. Muluh, J.N. Ghogomu, A.A. B. Alongamo and D.L. Ajifack, Int. J. Adv. Eng. Res. Technol., 5, 610 (2017).

    Google Scholar 

  56. M. Shirzad-Siboni, S.-J. Jafari, M. Farrokhi and J. K. Yang, Environ. Eng. Res., 18, 247 (2013).

    Article  Google Scholar 

  57. D. Kavitha, J. Environ. Biotechnol. Res., 3, 24 (2016).

    Google Scholar 

  58. P. Sudhakar, I. D. Mall and V. C. Srivastava, Desalin. Water Treat., 57, 12375 (2016).

    Article  CAS  Google Scholar 

  59. A. Ely, M. Baudu, M. Ould, S. Ahmed, O. Kankou and J. Basly, Chem. Eng. J., 178, 168 (2011).

    Article  CAS  Google Scholar 

  60. E. S. A. Rawash, Glob. J. Environ. Sci. Manag., 2, 11 (2016).

    Google Scholar 

  61. M. E. Mahmoud and G. M. Nabil, J. Mol. Liq., 240, 280 (2017).

    Article  CAS  Google Scholar 

  62. M. J. Ahmed and S. K. Theydan, Desalin. Water Treat., 55, 522 (2015).

    Article  CAS  Google Scholar 

  63. T. Sismanoglu and S. Pura, Colloids Surfaces A Physicochem. Eng. Asp., 180, 1 (2001).

    Article  CAS  Google Scholar 

  64. B. Zhang, F. Li, T. Wu, D. Sun and Y. Li, Colloids Surfaces A Physicochem. Eng. Asp., 464, 78 (2015).

    Article  CAS  Google Scholar 

  65. N. G. Rincón-Silva, J. C. Moreno-Piraján and L. G. Giraldo, J. Chem., 2015, 1 (2014).

    Article  CAS  Google Scholar 

  66. S. Al-Asheh, B. Fawzi and M. Asmahan, Environ. Geol., 45, 1109 (2004).

    Article  CAS  Google Scholar 

  67. Z. Wu, X. Yuan, H. Zhong, H. Wang and G. Zeng, Nat. Publ. Gr., 6, 25638 (2016).

    CAS  Google Scholar 

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Acknowledgement

The authors Aola Supong and Parimal Chandra Bhomick are grateful to the Department of Science and Technology-INSPIRE Fellowship. The authors also acknowledge Department of Chemistry, Calcutta University for computational facilities. The support received under DST-FIST is also acknowledged.

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Authors and Affiliations

  1. Department of Chemistry, Nagaland University, Lumami, 798627, India

    Aola Supong, Parimal Chandra Bhomick, Upasana Bora Sinha & Dipak Sinha

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  1. Aola Supong
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  2. Parimal Chandra Bhomick
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  3. Upasana Bora Sinha
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Correspondence to Dipak Sinha.

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11814_2019_382_MOESM1_ESM.pdf

A combined experimental and theoretical investigation of the adsorption of 4-Nitrophenol on activated biocarbon using DFT method

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Supong, A., Bhomick, P.C., Sinha, U.B. et al. A combined experimental and theoretical investigation of the adsorption of 4-Nitrophenol on activated biocarbon using DFT method. Korean J. Chem. Eng. 36, 2023–2034 (2019). https://doi.org/10.1007/s11814-019-0382-z

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