Reaction mechanism between small-sized Ce clusters and water molecules: An: ab initio investigation on Ce n +H 2 O

Rulong Zhou, Yang Yang, Seema Pande, Bingyan Qu, Dongdong Li, Xiao Cheng Zeng

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Reactions of small-sized cerium clusters Ce n (n = 1-3) with a single water molecule are systematically investigated theoretically. The ground state structures of the Ce n /H 2 O complex and the reaction pathways between Ce n + H 2 O are predicted. Our results show the size-dependent reactivity of small-sized Ce clusters. The calculated reaction energies and reaction barriers indicate that the reactivity between Ce n and water becomes higher with increasing cluster size. The predicted reaction pathways show that the single Ce atom and the Ce 2 and Ce 3 clusters can all easily react with H 2 O and dissociate the water molecule. Under UV-irradiation, the reaction of a Ce atom with a single H 2 O molecule may even release an H 2 molecule. The reaction of either Ce 2 or Ce 3 with a single H 2 O molecule can fully dissociate the H 2 O into H and O atoms while it is bonded with the Ce cluster. The electronic configuration and oxidation states of the Ce atoms in the products and the higher occupied molecular orbitals are analyzed by using the natural bond orbital (NBO) analysis method, from which the high reactivity between the reaction products of Ce n + H 2 O and an additional H 2 O molecule is predicted. Our results offer deeper molecular insights into the chemical reactivity of Ce, which could be helpful for developing more efficient Ce-doped or Ce-based catalysts.

Original languageEnglish (US)
Pages (from-to)4006-4014
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number7
Publication statusPublished - Jan 1 2019


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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