Hydrogen Production from Biomass derived-Formic acid Catalyzed by Pt-TiO2: A Periodic DFT Analysis

Hydrogen is a valuable gas as a clean energy source. It can easily be used in fuel cells for generation of electricity [1]. Currently, many researchers have focused on sustainable and environmental friendly energy from biomass to replace conventional fossil fuels [2]. TiO2 based photocatalysts have the potential for the direct conversion and storage solar energy via production of hydrogen as the cleanest sources on Earth [3]. In this work, we have discussed the formation of hydrogen from decomposition of formic acid on a Pt-TiO2 (101) surface by DFT. The anatase TiO2 (101) surface was modeled as a periodic slab with four layers of oxide. Transition state search was performed at the same theoretical level with the complete LST/QST method implemented in DMol3. Interestingly, formic acid absorption in the state of P2 (Scheme 1) on the Pt-TiO2 surface has happened via a complete proton transfer reaction. From calculated results, the greatest amount of activation energy related to the third route of decomposition reaction of cis-formic acid on Pt-TiO2 surface in gas phase condition (77.9 kcal/mol).