Zn-decorated S,P,B co-doped C2N Nanosheet for Ibuprofen Adsorption: Experimental and Density Functional Theory Calculation

Co-doping and decoration methods were simultaneously employed to enhance the adsorption capability of C2N nanosheet for Ibuprofen (IB) removal, as demonstrated through an experimental study and density functional theory (DFT) calculations. Nonmetal atoms (S, P, and B) were successfully co-doped into the C2N nanosheet. Then, the S,P,B co-doped C2N (SPB@C2N) nanosheet was decorated using a Zn atom to enhance the IB adsorption ability of the SPB@C2N nanosheet. The adsorption capabilities of Zn-decorated SPB@C2N (Zn-SPB@C2N), SPB@C2N, and C2N nanosheets were evaluated to recognize the most effective adsorbent for IB removal. Zn-SPB@C2N had a higher adsorption capacity (257.31 mg/g) than SPB@C2N (114.07 mg/g) and C2N (92.96 mg/g). In contrast to other nanosheets that formed hydrogen bonds with the IB structure, the Zn-SPB@C2N nanosheet strongly interacted with the IB structure by forming a covalent bond. The Zn-SPB@C2N nanosheet revealed a much lower band structure (0.01 eV) compared to the SPB@C2N (0.39 eV) and C2N (1.53 eV) nanosheets. This feature highlights the ability of the Zn-SPB@C2N nanosheet to function as an exceptional adsorbent with excellent chemical reactivity for water treatment.