Dynamical Quantum Filtering via Enhanced Scattering of para-H2 on the Orientationally Anisotropic Potential of SrTiO3(001)

Abstract

Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H 2 on Srtio 3 (001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H 2 (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO 3 (001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H 2. This could find significant applications not only in H 2 storage and transport, but also in realizing materials with predetermined characteristic properties.