DFT ,Quinazolinone derivatives ,Corrosion inhibitor ,Quantum chemistry , Theoretical predictions

In the present work, silica aerogel was surface modified using mercaptopropyl trimethoxysilane (MPTMS). The synthesized aerogel was characterized using FTIR, TGA and BET. The modified silica aerogel was investigated for Pb (II) removal from aqueous solution via pH, metal concentration and adsorbent dose experiments. As per results, the respective aerogel performed excellent with maximum adsorption capacity (qm) of 240 mg/g. This was compared with 14 other relevant studies where this work stood second highest indicating significantly higher qm than Organic Ligand, AFSG, Diethylenetriaminopropyl, Ethylenediaminopropyl, Ethylenediaminopropyl, Aminopropyl, PEI, AAAPTS, rGO, Thiamine, bispyrazole, DETA and 2-furoyl functionalized silica gels. When the isotherm studies were conduction, the adsorption data best fitted Freundlich isotherms with R2 value of 0.99.