On Prediction of a Novel Chiral Material Y2H3O(OH): A Hydroxyhydride Holding Hydridic and Protonic Hydrogens.

ABSTRACT: Examination of possible pathways of how oxygen atoms can be added to a yttrium oxyhydride system allowed us to predict new derivatives such as hydroxyhydrides possessing the composition M2H3O(OH) (M = Y, Sc, La, and Gd) in which three different anions (H-, O2-, and OH-) share the common chemical space. The crystal data of the solid hydroxyhydrides obtained on the base of DFT modeling correspond to the tetragonal structure that is characterized by the chiral space group P 4 1 . The analysis of bonding situation in M2H3O(OH) showed that the microscopic mechanism governing chemical transformations is caused by the displacements of protons which are induced by interaction with oxygen atoms incorporated into the crystal lattice of the bulk oxyhydride. The oxygen-mediated transformation causes a

SUBMITTER: Pishtshev A 

PROVIDER: S-EPMC7078701 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature