Electrolysis of water is widely used for hydrogen isotope separation and the development of hydrogen evolution reaction (HER) catalysts with high selectivity and activity is of key importance. Herein, we propose single atom catalysts (SACs) as promising catalysts for efficient hydrogen isotope separation. Pt SACs and Pt nanoparticles (NPs) have been fabricated on nanoarray-structured nitrogen-doped graphite foil (NGF) substrate by a polyol reduction method. The as prepared Pt₁/NGF electrode exhibits high activity and selectivity toward HER with a low overpotential of 0.022 V at 10 mA·cm⁻² and a high separation factor of 6.83 for hydrogen and deuterium separation, much better than Pt NPs counterpart. Density functional theory (DFT) calculations ascribe the high activity and selectivity to the constructed Pt-N₂C₂ structure. This work develops a new opportunity for the design and application of high-efficiency and stable SACs toward hydrogen isotope separation by electrolysis of water.

As a hydrogen storage material, Zr₂Fe alloy has many advantages such as fast hydrogen absorption speed, high tritium recovery efficiency, strong anti-pulverization ability, and difficulty self-igniting in air. Zr₂Fe alloy has lower hydrogen absorption pressure at room temperature than LaNi₅ alloy. Compared with the ZrVFe alloy, the hydrogen release temperature of Zr₂Fe is lower so that the material can recover hydrogen isotopes at lower hydrogen concentration efficiently. Unfortunately, the main problem of Zr₂Fe alloy in application is that a disproportionation reaction is easy to occur after hydrogen absorption at high temperature. At present, there is little research on the generation and influencing factors of a disproportionation reaction in Zr₂Fe alloy. In this paper, the effects of temperature and hydrogen pressure on the disproportionation of Zr₂Fe alloy were studied systematically. The specific activation conditions and experimental parameters for reducing alloy disproportionation are given, which provide a reference for the specific application of Zr₂Fe alloy.

The present work is devoted to the study of the electric properties: electric dipole moment, electric quadrupole moment, electric field gradients and electric dipole polarizability of molecule Zr₂Fe on base of the full relativistic theory with basis set 3–21G. The electric dipole moment of Zr₂Fe is symmetrical to the axis of $C_{2V}$ —the vector sum of two projections for two chemical bond FeZr (3.2883 Å), based on when there is charge distribution. The force constant $k_2$ is directly connected with electric field gradients.