In this study the photocatalysis efficiency of titania (TiO2) is increased by conjugating it with folic acid (FA) molecules through a silane linker (APTMS) layer. Electrochemical testing demonstrated higher negative open circuit potential (OCP) in surface engineered TiO2 as compared to TiO2 indicating higher Schottky barrier leading to suppressed electron-hole pair recombination. The photocurrent density under no bias conditions demonstrated 55% increase in modified titania due to lower band gap and suppressed electron hole pair recombination. The mechanism behind higher photocatalytic properties of surface engineered TiO2 was derived using density functional theory (DFT). (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.