A DFT study on production of hydrogen from biomass-derived formic acid catalyzed by Pt–TiO2.

Production and storage of hydrogen from biomass component by using efficient catalysts, it can finely maintain the future energy of the world and reduce human dependence on fossil fuels. Hydrogen production mechanism via formic acid decomposition on the TiO 2 anatase (101) and Pt–TiO 2 surfaces in the solvent (water) and gaseous conditions performed by density functional theory (DFT) calculation. Regarding to the proposed routes, decomposition reaction of formic acid on TiO 2 surface incline to be followed by second route in the water which is acceptable in terms of energy. Decomposition reaction of formic acid on Pt–TiO 2 surface prefers to do it via first route (rotation around C O bond of formic acid) in solvent conditions. Furthermore, adsorption energy and geometric changes of formic acid on TiO 2 anatase (101) and Pt–TiO 2 surface in gaseous and solvent conditions were clearly studied. • Decomposition of formic acid on TiO 2 and Pt-doped TiO 2 surfaces was investigated. • The reaction mechanism was studied in both gas phase and solvent phase. • Different modes was considered for formic acid adsorption on TiO 2 surfaces. • Activation energy on TiO 2 surface is lower than Pt-TiO 2 surface. [ABSTRACT FROM AUTHOR]