Surface Self-Diffusion and Mean Displacement of Hydrogen on Graphite and a PEM Fuel Cell Catalyst Support

Quasielastic neutron scattering (QENS) measurements together with equilibrium molecular dynamic (EMD) simulations have been performed to investigate the surface interaction between hydrogen molecules and a carbon material commonly used in polymer electrolyte membrane fuel cells (PEMFC), called XC-72. Half a monolayer of molecular hydrogen was adsorbed on to the carbon material at 2 K. QENS spectra were recorded at the time-of-flight spectrometer IN5 at 40, 45, 50, 60, 70, 80, and 90 K. Simultaneously the pressure was measured as a function of time to monitor the equilibrium surface coverage at each temperature. By using the Chudley and Elliott model for jump diffusion we found the diffusion coefficient at each temperature. At 350 K, a typical fuel cell temperature, the temperature function was extrapolated to a self-diffusion coefficient of 2.3 × 10−7 m2/s. We simulated graphite in contact with hydrogen molecules using EMD simulation. We simulated the system at different temperatures from 70 to 350 K in 2...