Abstract

PACHECO, J.H. et al. Bridge bond between potential energy surfaces and fuel cells on Pt-H₂ interaction. Rev. mex. fis. [online]. 2006, vol.52, n.2, pp.172-177. ISSN 0035-001X.

Reaction mechanisms between catalyst (Pt) and one of the fuels (H₂) are found by means of DFT-B3LYP calculation, which represents a bridge bond between the theoretical calculations and the processes of fuel transformation in the fuel cells. All the closed shell energies involved in the process are obtained, starting when the platinum and the hydrogen are completely separated and ending until the hydrogen atoms separate and stay bound to the platinum, forming a new product. The equilibrium geometry of the latter system is reached with a broken H-H bond at an HPtH angle of about 90°. The latter was obtained using the DFT-B3LYP method. The confidence in all of these results is based on the fact that the potential energy well of the Pt-H₂ interaction calculated using the DFT-B3LYP method is located between those calculated using Moller-Plesset and PSHONDO-IJKL-FOCK-CIPSI ab initio methods.

Keywords : Potential energy surfaces; fuel cells; platinum hydrgen interaction.