Computational surface chemistry of glycine on Si(1 1 1)7×7 and Si(1 0 0)2×1: Dissociative adsorption through adduct formation

► DFT/B3LYP/6-31G(d) study is conducted to account for the experimental results. ► N-H and O-H dissociative adsorption of glycine on model Si(1 1 1) and Si(1 0 0) surfaces. ► Surface adducts are essential to the formation of selective adsorption products.