Graphitic Carbon Nitride Nanosheet as an Excellent Compound for the Adsorption of Calcium and Magnesium Ions: Theoretical and Experimental Studies

Document Type : Research Article

Authors

Department of Chemistry, Ayatollah Boroujerdi University, Boroujerd, I.R. IRAN

Abstract

In this work, the removal of calcium (Ca2+) and magnesium (Mg2+) ions was studied using graphitic carbon nitride (g-C3N4) nanosheet as an adsorbent from aqueous solutions. In experimental studies, the effects of various adsorption parameters were investigated by batch method culture including pH, initial Ca2+ and Mg2+ concentrations, temperature, time, and adsorbent mass. The best results were obtained at pH=8.50, 0.05 g of g-C3N4, 90 min, 10 ppm of ion concentration, 23.80 mg/g of maximum adsorption capacity for Ca2+, and pH=9, 0.05 g of g-C3N4, 60 min, 15 ppm of ion concentration, 40.00 mg/g maximum adsorption capacity for Mg2+ ion. The adsorption of calcium and magnesium ions obeyed the Langmuir model on the adsorbent. In a theoretical study, g-C3N4 nanosheet as an interesting material was studied by first-principle calculation using the Quantum Espresso package. The Ca2+ and Mg2+ ions were located at different positions on g-C3N4 nanosheet to obtain a stable configuration. The Eads, HOMO, LUMO, Eg, band structure, DOS, and PDOS plots were investigated at a stable configuration of g-C3N4 nanosheet. The adsorption energy (Eads) was calculated -15.55 and -26.24 eV for Ca2+ and Mg2+ ions, respectively. Further, the results indicated that Mg2+can be located at the center of the porous g-C3N4 nanosheet, and the adsorption of Mg2+ on the surface of g-C3N4 nanosheet was stronger than that of Ca2+ ion. Theoretical and experimental data confirmed each other’s findings. The adsorption of Ca2+ and Mg2+ ions was shown to be simple, high-yield, eco-friendly, and economical performance from aqueous solutions using g-C3N4 nanosheet.

Keywords

Main Subjects

References

[1] Keshvardoost Chokami M., Eslami F., Zamani A., Parizanganeh A., Pir, F., Preparation of Chitosan/Iron Oxide Nanocomposite: Morphology and Study of Adsorption Characteristics for Removal of Azo-Dye from Contaminated Waters, Iran. J. Chem. Chem. Eng. (IJCCE), 36: 105-115 (2017).
[2] Parsazadeh N., Yousefi F., Ghaedi Mehrorang Karimi R., Borousan F., Optimization of Disulphine Blue Dye Adsorption Process on Zno-Cr Loaded on Activated Carbon Using Response Surface Methodology and Modeling by Means of Artificial Neural Network. Iran. J. Chem. Chem. Eng. (IJCCE), 37: 37-54 (2019).
[3] Schroeder H. A., Nason A. P., Tipton I. H., Essential Metals in Man: Magnesium, J. Chronic. Dis. Manag. 21: 815-841 (1969).
[4] Graber T. W., Yee A. S., Baker F. J., Magnesium: Physiology, Clinical Disorders, and Therapy, Ann. Emerg. Med., 10: 49-57 (1981).
[5] Zeppenfeld K., Electrochemical Removal of Calcium and Magnesium Ions from Aqueous Solutions, Desalination. 277: 99-105 (2011).
[6] Arugula M. A., Brastad K.S., Minteer S. D., He Z., Enzyme Catalyzed Electricity-Driven Water Softening System, Enzyme Microb. Technol., 51: 396-401 (2012).
[7] Galanakis C., Fountoulis G., Gekas V., Nanofiltration of Brackish Groundwater by Using a Polypiperazine Membrane, Desalination, 286:277-284 (2012).
[8] Li S., A New Concept of Ultrafiltration Fouling Control: Backwashing with Low Ionic Strength Water, (2016).
[9] Wang H., Luo W., Tian Z., Ouyang C., First Principles Study of Alkali and Alkaline Earth Metal Ions Adsorption and Diffusion on Penta-Graphene, Solid State Ionics, 342: 115062 (2019).
[10] Beheshtian J., Baei M.T., Bagheri Z., Peyghan A. A., First Principles Study of Alkali and Alkaline Earth Metal Ions Adsorption and Diffusion on Penta-Graphene, Appl. Surf. Sci., 264: 699-706 (2013).
[11] Doroudi Z., Jalali Sarvestani M. R., Boron Nitride Nanocone as an Adsorbent and senor for Ampicillin: A Computational Study, Chem. Rev. Lett., 3:110-116 (2020).
[12] Jalali Sarvestani M. R., Doroudi Z., Fullerene (C20) as a Potential Sensor for Thermal and Electrochemical Detection of Amitriptyline: A DFT Study, Chem. Lett., 1: 63-68 (2020).
[13] Jalali Sarvestani M. R., Ahmadi R., Farhang Rik B., Procarbazine Adsorption on the Surface of Single Walled Carbon Nanotube: DFT Studies, Chem. Rev. Lett., 3:175-179 (2020).
[14] Shahrokhi-Shahraki R., Benally C., El-Din M. G., Par J., High Efficiency Removal of Heavy Metals Using Tire-Derived Activated Carbon Vs Commercial Activated Carbon: Insights into the Adsorption Mechanisms. Chemosphere. 264:128455 (2021).
[15] Bozorgian, A., Investigation and Comparison of Experimental Data of Ethylene Dichloride Adsorption by Bagasse with Adsorption Isotherm Models, Chem. Rev. Lett., 3:79-85 (2020).
[16] Liu A. Y., Cohen M. L., Prediction of New Low Compressibility Solids, Science., 245: 841-842 (1989).
[17] Kesavan G., Chen S. M., Highly Sensitive Electrochemical Sensor Based on Carbon-Rich Graphitic Carbon Nitride as an Electrocatalyst for the Detection of Diphenylamine. Microchem. J., 159:105587 (2020).
[18] Sayed E.T., Abdelkareem M.A., Alawadhi H., Elsaid K., Wilberforce T., Olabi A. G., Graphitic Carbon Nitride/Carbon Brush Composite as a Novel Anode for Yeast-Based Microbial Fuel Cells, Energy, 221:119849 (2021).
[19] Xiang Q., Yu J., Jaroniec M., Graphene-Based Semiconductor Photocatalysts, Chem. Soc. Rev., 41: 782-796 (2012).
[20] Thomas A., Fischer A., Goettmann F., Antonietti M.,  Muller J.O., Schlogl R.J.M., Graphitic Carbon Nitride Materials: Variation of Structure and Morphology and Their Use As Metal-Free Catalysts, J. Mater. Chem., 18 :4893-4908 (2008).
[21] Yong W., Xinchen W., Markus A., Polymeric Graphitic Carbon Nitride as a Heterogeneous Organocatalyst: From Photochemistry to Multipurpose Catalysis to Sustainable Chemistry, Angew. Chem., 51: 68-89 (2012).
[22] Ping N., Lili Z., Gang L., Hui‐Ming C., Graphene‐Like Carbon Nitride Nanosheets for Improved Photocatalytic Activities, Adv. Func. Mater., 22: 763-4770 (2012).
[23] Sun J. X., Yuan Y. P., Qiu L. G., Jiang X., Xie A. J., Shen Y. H., Zhu J. F., Fabrication of Composite Photocatalyst gC3N4–ZnO and Enhancement of Photocatalytic Activity Under Visible Light, Dalton Trans., 41: 6756 -6763 (2012).
[24] Li G., Wang B., Zhang J., Wang R., Liu H., Rational Construction of a direct Z-scheme g-C3N4/CdS Photocatalyst with Enhanced Visible Light Photocatalytic Activity and Degradation of Erythromycin and Tetracycline, Appl. Surf. Sci.,
478: 1056-1064 (2019).
[25] Yang S., Zhou W., Ge C., Liu X., Fang Y., Li Z., Mesoporous Polymeric Semiconductor Materials of Graphitic-C3N4: General and Efficient Synthesis and their Integration with Synergistic AgBr NPs for Enhanced Photocatalytic Performances, RSC Advances., 3: 5631-5638 (2013).
[26] Nayak S., Mohapatra L., Parida K., Visible Light-Driven Novel g-C3N4/NiFe-LDH Composite Photocatalyst with Enhanced Photocatalytic Activity Towards Water Oxidation and Reduction Reaction, ‎J. Mater. Chem. A., 3: 18622-18635 (2015).
[27] Chegeni M., Mousavi Z., Soleymani M., Dehdashtian S.,‎ Removal of Aspirin from Aqueous Solutions Using Graphitic Carbon Nitride Nanosheet: Theoretical And Experimental Studies, Diam. Relat. Mate., 101: 107621 (2020).
[28] Azofra L. M., MacFarlane D.R., Sun C., A DFT Study of Planar Vs. Corrugated Graphene-Like Carbon Nitride (G-C3N4) and its Role in the Catalytic Performance of CO2 Conversion, Phys. Chem. Chem. Phys., 18: 18507-18514 (2016).
[29] Tian J., Liu Q., Asiri A.M., Al-Youbi A.O., Sun X., Ultrathin graphitic Carbon Nitride Nanosheet:
A Highly Efficient Fluorosensor for Rapid, Ultrasensitive Detection of Cu2+, Anal. Chem., 85: 5595-5599 (2013).
[30] Zhu L., You L., Wang Y., Shi Z., The Application of Graphitic Carbon Nitride for the Adsorption of Pb2+ Ion from Aqueous Solution, Mater. Res. Express., 4: 075606 (2017).
[31] Kerisit S., Parker S.C., Free Energy of Adsorption of Water and Metal Ions on the {101̄4} Calcite Surface. J. Am. Chem. Soc. 126: 10152-10161 (2004).
[32] Saravanakumar K., Venugopal G., Jayabalan Y., Kandasamy, K., Calcium Removal from Aqueous Solution by Marine Cyanobacterium, Gloeocapsa Species: Adsorption Kinetics and Equilibrium Studies, IJPRA, 2:195-201 (2011).
[33] Pratomo U., Anggraeni A., Lubis R.A., Pramudya A., Farida I.N., Study of Softening Hard Water Using Pistacia Vera Shell as Adsorbent for Calcium and Magnesium Removal, Procedia Chem., 16: 400-406 (2015).
[34] Zhu X., Liu Y., Qian F., Zhou C., Zhang S., Preparation of Magnetic Porous Carbon from Waste Hydrochar by Simultaneous Activation and Magnetization for Tetracycline Removal, J. Chen, Bioresour. Technol., 154: 209-214 (2014).
[35] Giannozzi P. B., Bonini S., Calandra N., Car M., Cavazzoni R., Ceresoli C., Chiarotti D. G. L. C., Dabo M., et al. Quantum Espresso: A Modular and Opensource, J. Phys. Condens. Matter., 21: 395502 (2009).
[36] Heyd J., Scuseria G.E., Ernzerhof M., Hybrid Functionals Based on a Screened Coulomb Potential, J. Chem. Phys., 118: 8207-8215 (2003).
[37] Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A., General Atomic and Molecular Electronic Structure System, J. Comput. Chem., 14:1347–1363 (1993).
[38] Srivastava V., Sharma Y., Sillanpää M., Green Synthesis of Magnesium Oxide Nanoflower and its Application for the Removal of Divalent Metallic Species from Synthetic Wastewater, Ceram. Int., 41: 6702-6709 (2015).
[39] Eslami B., Ehsani Namin P., Ghasemi I., Azizi H., Karabi M., Ion Cadmium Adsorption from Aqueous Solution Using Nanocomposite Based on Chitosan/Functionalized Nano Graphene Platelet. NSMSI, 36: 115-125 (2017).
[40] Shamsodin M., Fazli M., Nasiri M., Haghbeen K., Removal of Strontium (II) from Aqueous Solution by Adsorption Using Xerogel Synthesized by Teos: Kinetics and Thermodynamics Study. Nashrieh Shimi va Mohandesi Shimi Iran (NSMSI), 34(4): 31-43 (2016).
[41] Hamidi A., Khazaeli E., Khazali F., Thermodynamics and Isotherm Studies of Adsorption of Cadmium (II) on Zinc Oxide Nanoparticle.  Nashrieh Shimi va Mohandesi Shimi Iran (NSMSI), 34: 23-30 (2016).
[42] Langmuir I., The Adsorption of Gases on Plane Surfaces of Glass, Mica and Platinum, J. Am. Chem. Soc., 40: 1361-1403 (1918).
[43] Datta D., On Pearson's HSAB principle, Inorg. Chem., 31: 2797-2800 (1992).
[44] Pavlov M., Siegbahn P.E.M., Sandström M., Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory, J. Phys. Chem. A., 102: 219-228 (1998).
[45] Bakó I., Hutter J., Pálinkás G., Car–Parrinello Molecular Dynamics Simulation of the Hydrated Calcium Ion, J. Chem. Phys, 117: 9838-9843 (2002).

Files

Share

How to cite

Statistics