Kinetics of hydrogen transport through orthorhombic InVO4, a theoretical study

Hydrogen is rapidly gaining popularity as an energy carrier, largely expected to replace fossil fuels for many applications. As the hydrogen economy grows and the need for high purity hydrogen increases, better materials for high selectivity, high temperature hydrogen separation will be needed. In this theoretical investigation, InVO₄ was explored for use as a novel high temperature dense hydrogen separation membrane. The kinetics of hydrogen transport through an indium vanadate membrane (as it would be utilized in a membrane reactor) were modeled by leveraging density functional theory calculations. Structural features that control the kinetics were identified, from which material selection and modification for future experiments requiring high temperature hydrogen transport through solids can be better informed. The results of this investigation bring to light the importance of surface effects and reinforce the idea that surface and subsurface interactions must not be neglected when investigating hydrogen transport through solids.