Analysis of Ni2+ Metal Adsorption on Chitosan Membrane with Density Functional Theory (DFT) Method

Penulis

  • Muhammad Adrian Natsir Universitas Khairun
  • Zulkifli Zam Zam Universitas Khairun
  • Fadlan Muin Universitas Khairun
  • Sudir Umar Universitas Khairun

DOI:

https://doi.org/10.33387/tjp.v11i1.4182

Kata Kunci:

Chitosan, Geometry optimization, Energy adsorption, Bond length, Energy gap

Abstrak

This study aims to modeling the membrane structure of chitosan containing nickel metal and determine the adsorption energy and energy gap of the chitosan molecular structure containing nickel metal. The molecular structure modeling was carried out using a computer using Avogadro software and analyzed with GaussView 6 software. The results of shape optimization using the Density Functional Theory (DFT) method with the basis set B3LYP/LanL2DZ were the total energy of the chitosan-Ni compound. The analysis revealed the interaction between the structure of chitosan and metal Ni. Determination of the structural model of chitosan and Ni metal shows a stable molecular geometry with an electronic energy value of 38826.90 eV in chitosan-Ni with a linear molecular geometry. Modeling the structure of chitosan with nickel metal shows the presence of bonds between nickel metal and chitosan in the inter glycosidic bonding region with a bond length of 1.92 for Ni-N and 1.81 for Ni-O. The adsorption energy of the chitosan structure with nickel is -18.236 eV. The energy gaps in the structure of chitosan-Ni, chitosan, and Ni are 0.10456, 0.23481, and 0.10213 eV.

Referensi

Agustina, T. (2014). Kontaminasi Logam Berat pada Makanan dan Dampaknya pada Kesehatan. Teknobuga: Jurnal Teknologi Busana dan Boga, 1(1), 53–65. https://doi.org/10.15294/teknobuga.v1i1.6405

Braier, N. C., & Jishi, R. A. (2000). Density Functional Studies of Cu2+ and Ni2+ Binding to Chitosan. Journal of Molecular Structure: THEOCHEM, 499(1–3), 51–55. https://doi.org/10.1016/S0166-1280(99)00288-2

Chairunnisa, C. (2018). Studi Adsorpsi Timbal pada Membran Kitosan Termodifikasi Polidopamin. Indonesian Chemistry and Application Journal, 2(1), 33-37. https://doi.org/10.26740/icaj.v2n1.p33-37

De Proft, F., Sablon, N., Tozer, D. J., & Geerlings, P. (2007). Calculation of Negative Electron Affinity and Aqueous Anion Hardness Using Kohn–Sham HOMO and LUMO Energies. Faraday Discussions, 135, 151–159. https://doi.org/10.1039/B605302P

Gomes, J. R. B., Jorge, M., & Gomes, P. (2014). Interaction of Chitosan and Chitin with Ni, Cu and Zn Ions: A Computational Study. The Journal of Chemical Thermodynamics, 73, 121–129. https://doi.org/https://doi.org/10.1016/j.jct.2013.11.016

Housecroft, C. E., & Sharpe, A. G. (2018). d-Block metal chemistry: general considerations. In Inorganic Chemistry.

Iriana, D. D., Sedjati, S., & Yulianto, B. (2018). Kemampuan Adsorbsi Kitosan dari Cangkang Udang Terhadap Logam Timbal. Journal of Marine Research, 7(4), 303-309. https://doi.org/10.14710/jmr.v7i4.25929

Jaishankar, M., Mathew, B. B., Shah, M. S., & Gowda, K. R. S. (2014). Biosorption of Few Heavy Metal Ions Using Agricultural Wastes. Journal of Environment Pollution and Human Health, 2(1), 1-6. https://doi.org/10.12691/jephh-2-1-1

Oliveira, M. S., Costa, S. N., Monteiro, N. K., Magalhães, G. A., Diógenes, I. C., Araújo, R. S., & Longhinotti, E. (2019). Experimental and Computational Studies of the Adsorption of Furan, Pyrrole, and Thiophene on Hydroxyapatites in a Single and Ternary Component. Journal of the Brazilian Chemical Society, 30(11), 2367-2375. https://doi.org/10.21577/0103-5053.20190146

Pamungkas, G., & Sanjaya, I. G. M. (2013). Kajian Teoritis untuk Menentukan Celah Energi Porfirin Terkonjugasi Logam Kalsium Menggunakan Teori Fungsional Kerapatan (DFT). UNESA Journal of Chemistry, 2(1), 54–61.

Pushpavathi, I., Amshumali, M. K., Mussavir, P. K. M. (2017). Molecular Modeling, Geometry Optimization and Characterization of Bimetallic Complexes Derived from s-Indacene. Universal Journal of Chemistry, 5(3), 48 - 57. https://doi.org/10.13189/ujc.2017.050302.

Sarianto, D., Simbolon, D., & Wiryawan, B. (2016). Impact of Nickel Mining on Fishing Ground in East Halmahera District Waters. Jurnal Ilmu Pertanian Indonesia, 21(2), 104–113. https://doi.org/10.18343/jipi.21.2.104

Sugashini, S., Begum, K. M. S., & Ramalingam, A. (2015). Removal of Cr (VI) Ions Using Fe-Loaded Chitosan Carbonized Rice Husk Composite Beads (Fe-CCRCB): Experiment and Quantum Chemical Calculations. Journal of Molecular Liquids, 208, 380-387. https://doi.org/10.1016/j.molliq.2015.04.048

Unduhan

Diterbitkan

2022-05-30

Terbitan

Vol 11 No 1 (2022): Techno Jurnal Penelitian

Bagian

Artikel

Lisensi

Syarat yang harus dipenuhi oleh Penulis sebagai berikut:

  1. Penulis menyimpan hak cipta dan memberikan jurnal hak penerbitan pertama naskah secara simultan dengan lisensi di bawah Creative Commons Attribution License yang mengizinkan orang lain untuk berbagi pekerjaan dengan sebuah pernyataan kepenulisan pekerjaan dan penerbitan awal di jurnal ini.
  2. Penulis bisa memasukkan ke dalam penyusunan kontraktual tambahan terpisah untuk distribusi non ekslusif versi kaya terbitan jurnal (contoh: mempostingnya ke repositori institusional atau menerbitkannya dalam sebuah buku), dengan pengakuan penerbitan awalnya di jurnal ini.
  3. Penulis diizinkan dan didorong untuk mem-posting karya mereka online (contoh: di repositori institusional atau di website mereka) sebelum dan selama proses penyerahan, karena dapat mengarahkan ke pertukaran produktif, seperti halnya sitiran yang lebih awal dan lebih hebat dari karya yang diterbitkan.