Computational investigating fe-doped coronone surface for adsorption of hydrogen sulfide gaseous substance

Harismah K., Zohrevand B., Zandi H.

Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia; Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran; Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran


Hydrogen sulfide (H2S) gas adsorption at the surface of iron (Fe)-doped model of coronene was investigated in this work by means of performing density functional theory (DFT) calculations. First, pure coronene and Fe-doped models were examined regarding the electronic and structural features. Next, different starting positions of H2S molecule at the surface were examined during optimization processes yielded two conformational relaxations of H2S-A and H2S-B models. Various features of molecular and atomic scales were evaluated for the optimized modes to describe details of such adsorption processes, in which the results introduced the H2S-A model more proper for the complex formation of H2S and Fe-doped coronene. Interestingly, variations of molecular orbital levels could help diagnose opportunities for detecting the H2S adsorbed model in addition to determining each of the A and B models. Consequently, a Fe-doped coronene surface could be proposed for proper adsorption of H2S gaseous substance with removal and diagnosis purposes. © 2021 by the authors.

Coronene; DFT; Fe-doped model; Gas adsorption; Hydrogen sulfide; Surface


Biointerface Research in Applied Chemistry

Publisher: AMG Transcend Association

Volume 12, Issue 2, Art No , Page 1651 – 1659, Page Count

Journal Link:

doi: 10.33263/BRIAC122.16511659

Issn: 20695837



Iijima, S., Carbon nanotubes: past, present, and future (2020) Physica B, 323, pp. 1-5. ,; Mirzaei, M., Nanotechnology for science and engineering (2020) Advanced Journal of Science and Engineering, 1, pp. 67-68. ,; Mirzaei, M., Calculation of chemical shielding in C-doped zigzag BN nanotubes (2009) Monatshefte für Chemie, 140, pp. 1275-1279. ,; Harismah, K., Mirzaei, M., Da’I, M., Roshandel, Z., Salarrezaei, E., In silico investigation of nanocarbon biosensors for diagnosis of COVID-19 (2021) Eurasian Chemical Communications, 3, pp. 95-102. ,; Tang, Z., Zhang, X., Shu, Y., Guo, M., Zhang, H., Tao, W., Insights from nanotechnology in COVID-19 treatment (2021) Nano Today, 36, p. 101019. ,; Brunner, M., Imberti, S., Simmons, B.A., Warr, G.G., Atkin, R., Liquid nanostructure of cholinium argininate biomass solvents (2021) ACS Sustainable Chemistry & Engineering, 9, pp. 2880-2890. ,; Zumpano, R., Polli, F., D’Agostino, C., Antiochia, R., Favero, G., Mazzei, F., Nanostructure-based electrochemical immunosensors as diagnostic tools (2021) Electrochem, 2, pp. 10-28. ,; Sherafati, M., Rad, A.S., Ardjmand, M., Heydarinasab, A., Peyravi, M., Mirzaei, M., Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: a dispersion-corrected DFT study in gas and water phases (2018) Current Applied Physics, 18, pp. 1059-1065. ,; Mirzaei, M., Mirzaei, M., Sulfur doping at the tips of (6, 0) boron nitride nanotube: a DFT study (2010) Physica E, 42, pp. 2147-2150. ,; Jalali Sarvestani, M.R., Ahmadi, R., Adsorption of TNT on the surface of pristine and N-doped carbon nanocone: a theoretical study (2020) Asian Journal of Nanosciences and Materials, 3, pp. 103-114. ,; Mirzaei, M., Mirzaei, M., The C-doped AlP nanotubes: a computational study (2011) Solid State Sciences, 13, pp. 244-250. ,; Salamanca-Buentello, F., Daar, A.S., Nanotechnology, equity and global health (2021) Nature Nanotechnology, 16, pp. 358-361. ,; Moreno-Lanceta, A., Medrano-Bosch, M., Melgar-Lesmes, P., Single-walled carbon nanohorns as promising nanotube-derived delivery systems to treat cancer (2020) Pharmaceutics, 12, p. 850. ,; Rad, A.S., Mirabi, A., Peyravi, M., Mirzaei, M., Nickel-decorated B12P12 nanoclusters as a strong adsorbent for SO2 adsorption: quantum chemical calculations (2017) Canadian Journal of Physics, 95, pp. 958-962. ,; Kakaei, A., Mirzaei, M., Cyclophosphamide@ CNT: in silico exploration of nano drug delivery system (2021) Lab-in-Silico, 2, pp. 9-14. ,; Saini, V., Chinta, K.C., Reddy, V.P., Glasgow, J.N., Stein, A., Lamprecht, D.A., Rahman, M.A., Kunota, T.T., Hydrogen sulfide stimulates Mycobacterium tuberculosis respiration, growth and pathogenesis (2020) Nature Communications, 11, pp. 1-17. ,; Paul, B.D., Snyder, S.H., Kashfi, K., Effects of hydrogen sulfide on mitochondrial function and cellular bioenergetics (2021) Redox Biology, 38, p. 101772. ,; Szabo, C., Hydrogen sulfide, an endogenous stimulator of mitochondrial function in cancer cells (2021) Cells, 10, p. 220. ,; Khoma, M.S., Ivashkiv, V.R., Chuchman, M.R., Vasyliv, C.B., Ratska, N.B., Datsko, B.M., Corrosion cracking of carbon steels of different structure in the hydrogen sulfide environment under static load (2018) Procedia Structural Integrity, 13, pp. 2184-2189. ,; Georgiadis, A.G., Charisiou, N.D., Goula, M.A., Removal of hydrogen sulfide from various industrial gases: a review of the most promising adsorbing materials (2020) Catalysts, 10, p. 521. ,; Wang, Y., Wang, Y., Liu, Y., Removal of gaseous hydrogen sulfide using ultraviolet/Oxone-induced oxidation scrubbing system (2020) Chemical Engineering Journal, 393, p. 124740. ,; Kailasa, S.K., Koduru, J.R., Vikrant, K., Tsang, Y.F., Singhal, R.K., Hussain, C.M., Kim, K.H., Recent progress on solution and materials chemistry for the removal of hydrogen sulfide from various gas plants (2020) Journal of Molecular Liquids, 297, p. 111886. ,; Fawcett, E., Trotter, J., The crystal and molecular structure of coronene (1966) Proceedings of the Royal Society of London, 289, pp. 366-376. ,; Harismah, K., Mirzaei, M., Moradi, R., DFT studies of single lithium adsorption on coronene (2018) Zeitschrift für Naturforschung A, 73, pp. 685-691. ,; Moezi, E., Mirzaei, M., Graphene scaffold for tioguanine delivery: DFT approach (2021) Lab-in-Silico, 2, pp. 25-29. ,; Gupta, N.K., Bae, J., Kim, S., Kim, K.S., Fabrication of Zn-MOF/ZnO nanocomposites for room temperature H2S removal: Adsorption, regeneration, and mechanism (2021) Chemosphere, 274, p. 129789. ,; Scheufele, F.B., da Silva, E.S., Cazula, B.B., Marins, D.S., Sequinel, R., Borba, C.E., Patuzzo, G.S., Alves, H.J., Mathematical modeling of low-pressure H2S adsorption by babassu biochar in fixed bed column (2021) Journal of Environmental Chemical Engineering, 9, p. 105042. ,; Rad, A.S., Aghaei, S.M., Pazoki, H., Binaeian, E., Mirzaei, M., Surface interaction of H2O and H2S onto Ca12O12 nanocluster: quantum‐chemical analyses (2018) Surface and Interface Analysis, 50, pp. 411-419. ,; McArdle, S., Endo, S., Aspuru-Guzik, A., Benjamin, S.C., Yuan, X., Quantum computational chemistry (2020) Reviews of Modern Physics, 92, p. 015003. ,; Mirzaei, M., Making sense the ideas in silico (2020) Lab-in-Silico, 1, pp. 31-32. ,; Pence, H.E., Williams, A., ChemSpider: an online chemical information resource (2010) Journal of Chemical Education, 87, pp. 1123-1124. ,; Frisch, M., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Montgomery, J., Burant, J., (2009) Gaussian 09 D.01 Program, , Gaussian. Inc.: Wallingford, CT, USA; Seif, A., Mirzaei, M., Aghaie, M., Boshra, A., AlN nanotubes: a DFT study of Al-27 and N-14 electric field gradient tensors (2007) Zeitschrift für Naturforschung A, 62, pp. 711-715. ,; Mirzaei, M., Yousefi, M., Computational studies of the purine-functionalized graphene sheets (2012) Superlattices and Microstructures, 52, pp. 612-617. ,; Mirzaei, M., Hadipour, N.L., Density functional calculations of 14N and 11B NQR parameters in the H-capped (6, 0) and (4, 4) single-walled BN nanotubes (2008) Physica E, 40, pp. 800-804. ,

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