Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study

摘要

The adsorption behaviors of vitamin B3, B6 and C on gamma-FeOOH surface are investigated by DFT + U approach. Vitamin B3 formed the most stable adsorption structure with the lowest adsorption energy. The van der Waals force and solvent effect play an important role in the adsorption process. More chemical bond formation between vitamin and surface means adsorption is stronger. B3 obtained the most electrons from the surface in the adsorption process. Charge density difference results also confirmed the chemical bond formation between vitamin molecule and gamma-FeOOH surface, PDOS analysis shows strong hybridizations between N-2p, O-2p and surface H-1 s orbital. (C) 2021 Elsevier Ltd. All rights reserved.