The Electronic State of Hydrogen in the α Phase of the Hydrogen-Storage Material PdH(D)x: Does a Chemical Bond Between Palladium and Hydrogen Exist?

Shun Dekura, Hirokazu Kobayashi, Ryuichi Ikeda, Mitsuhiko Maesato, Haruka Yoshino, Masaaki Ohba, Takayoshi Ishimoto, Shogo Kawaguchi, Yoshiki Kubota, Satoru Yoshioka, Syo Matsumura, Takeharu Sugiyama, Hiroshi Kitagawa

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The palladium–hydrogen system is one of the most famous hydrogen-storage systems. Although there has been much research on β-phase PdH(D)x, we comprehensively investigated the nature of the interaction between Pd and H(D) in α-phase PdH(D)x (x<0.03 at 303 K), and revealed the existence of Pd−H(D) chemical bond for the first time, by various in situ experimental techniques and first-principles theoretical calculations. The lattice expansion, magnetic susceptibility, and electrical resistivity all provide evidence. In situ solid-state 1H and 2H NMR spectroscopy and first-principles theoretical calculations revealed that a Pd−H(D) chemical bond exists in the α phase, but the bonding character of the Pd−H(D) bond in the α phase is quite different from that in the β phase; the nature of the Pd−H(D) bond in the α phase is a localized covalent bond whereas that in the β phase is a metallic bond.

Original languageEnglish
Pages (from-to)9823-9827
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number31
Publication statusPublished - Jul 26 2018


All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

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