Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes

Titanium, a high-temperature tolerance metal, is preferred as neutron targets due to high hydrogen storage capacity. Therefore, there need understand the interaction and dynamical behaviours of isotopes with Ti which investigated by means linear combination atomic orbitals projector augmented wave (PAW) potential within density functional theoretical framework. The isotope studied incorporating zero point energy harmonic transition state theory (HTST) was used determine rate constant. values surface adsorption were predicted follow trend: Ead(H2) > Ead(D2) Ead(T2). activation barrier from top bridge hollow sites negative for H atom indicating less diffusion. computed total states partial confirmed that site offers most stable than sites. calculated height dissociation 0.4 eV at coverage θH 0.5 ML, whereas recombination found be much higher dissociation. constant using HTST quite fast, determined very slow expected. ZPE corrected heights bulk diffusion in one Td void nearby H, D T 0.118, 0.126 0.129 eV, respectively, PAW level. diffusivity establishes lighter migrates faster heavier atoms. classical observed reduced after quantum correction.