Reactive sites influence in PMMA oligomers reactivity: a DFT study

Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations

“…The η of Ag (111) decreases upon the adsorption of humic acid, fulvic acid and cryptochrome decreases, from Table 2, the decrease in hardness of Ag (111) surface upon adsorption is in order of humic acid > fulvic acid > cryptochrome, these results were consistent as they increased going from gas phase to solvent.. If the μ value is negative, it means that the compound is stable and can exist in this configuration [67]. The calculated chemical potential and electronegativity values in Tables 2 and 3 for the humic acid, fulvic acid and cryptochrome show that after the adsorption on Ag (111) surface, the chemical potential for HA, FA and Cry increased from -3.63, -3.93 and -3.34 respectively before adsorption to -5.10, -4.88 and -5.06 respectively after adsorption.…”