A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

The desorption behaviors of hydrogen from high entropy alloy TiZrVMoNb hydride surface have been investigated using the density functional theory. (110) has determined to be most preferable for hydride. Due lattice distortion and heterogeneous chemical environment in HEA hydride, is found complex. A comparison molecular atomic reveals that prefers desorb states rather than during process. To combine as H2 molecules, atoms need overcome attractive interaction surface. These results suggest on a presented provide fundamental insights into underlying mechanism may open up more possibilities designing HEAs with excellent ability.