|
|
graphitic carbon nitride nanosheet as an excellent compound for the adsorption of calcium and magnesium ions: theoretical and experimental studies
|
|
|
|
|
نویسنده
|
chegeni mahdieh ,enjedani mehrnoosh
|
منبع
|
iranian journal of chemistry and chemical engineering - 2022 - دوره : 41 - شماره : 5 - صفحه:1512 -1527
|
چکیده
|
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.
|
کلیدواژه
|
graphitic carbon nitride nanosheet; adsorption; calcium; magnesium; dft
|
آدرس
|
ayatollah boroujerdi university, department of chemistry, iran, ayatollah boroujerdi university, department of chemistry, iran
|
پست الکترونیکی
|
mehrnoosh0069@yahoo.com
|
|
|
|
|
|
|
|
|
|
|
|
Authors
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|