A systematic DFT study of hydrogen diffusion on transition metal surfaces

► DFT calculations on hydrogen diffusion on 23 close-packed transition metal surfaces. ► 2D potential energy surfaces (PES) for the interaction of H with these metals. ► The PESs are compared with nudged elastic band calculations for H diffusion. ► The activation energies are low (from 0.04 eV for Pt to 0.28 eV for Y and Zr). ► The tunneling temperature is low (from 26 K for Au to 115 for Ti).