dynamical quantum filtering via enhanced scattering of para-h2 on the orientationally anisotropic potential of srtio3(001)

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ID: 157589
2020
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Abstract
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-H2 on SrTiO3(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H2 (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO3(001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H2. This could find significant applications not only in H2 storage and transport, but also in realizing materials with pre-determined characteristic properties.
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shimizu2020scientificdynamical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Koji Shimizu;Wilson Agerico Diño;Hiroshi Nakanishi;Hideaki Kasai;Kotaro Takeyasu;Katsuyuki Fukutani;Ayako Yajima
Journal historia de la educación
Year 2020
DOI
10.1038/s41598-020-62605-8
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