title: On the twinning in ZnPd.
abstract: The intermetallic compound ZnPd has demonstrated excellent catalytic properties in methanol steam reforming. While it is known that defects and microstructures influence the catalytic properties, little is known about the defects occurring in ZnPd. Due to recent advances in synthetic methods, coarse-grained ZnPd samples are accessible. This enables the detection and investigation of twinning in ZnPd by studying the twinned regions from the macroscopic scale by polarised light and electron backscattering diffraction (EBSD) down to the atomic scale by high-resolution transmission electron microscopy (HR-TEM). Twinning occurs in {101} and is coupled with a change in the c/a ratio in the vicinity of the twin boundary. Quantum chemical calculations result in only very small energy differences between the ideal and the twinned structure, explaining the experimentally observed thermal stability of the latter. The chemical bonding was investigated by the electron localizability indicator (ELI) and compared to the one in the ideal structure. The results confirm twinning along the {101} plane and demonstrate the high stability of the twin boundaries after formation.
authors.affiliation: Faculty of Natural Sciences, Institute of Chemistry, Materials for Innovative Energy Concepts, Technische Universität Chemnitz, 09107 Chemnitz, Germany. marc.armbruester@chemie.tu-chemnitz.de.
authors.forename: Dennis C A
authors.identifier: http://orcid.org/0000-0002-2100-5471
authors.initials: DC
authors.lastname: Ivarsson
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany.
authors.forename: Ulrich
authors.initials: U
authors.lastname: Burkhardt
authors.affiliation: Ernst Ruska-Centrum und Peter Grünberg Institut, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors.forename: Marc
authors.initials: M
authors.lastname: Heggen
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany.
authors.forename: Alim
authors.initials: A
authors.lastname: Ormeci
authors.affiliation: Faculty of Natural Sciences, Institute of Chemistry, Materials for Innovative Energy Concepts, Technische Universität Chemnitz, 09107 Chemnitz, Germany. marc.armbruester@chemie.tu-chemnitz.de.
authors.forename: Marc
authors.initials: M
authors.lastname: Armbrüster