Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions

Research output: Contribution to journal › Research article › Contributed › peer-review

Contributors

  • Ievgeniia Savchenko - , Jacobs University Bremen (Author)
  • Bing Gu - , University of Rochester (Author)
  • Thomas Heine - , Leipzig University (Author)
  • Jacek Jakowski - , Oak Ridge National Laboratory (Author)
  • Sophya Garashchuk - , University of South Carolina (Author)

Abstract

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H2and isotopologues on metal ions, are examined using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. The lightest metallic nuclei, Li and Be, are found to be the most ‘quantum’. The largest selectivity in adsorption is predicted for Cu, Ni and Co ions. Analysis of the nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) performed for complexes of Li+and Cu+2with H2/D2/HD shows that the PES anharmonicity changes the ZPE by up to 9%.

Details

Original languageEnglish
Pages (from-to)64-70
Number of pages7
JournalChemical physics letters
Volume670
Publication statusPublished - 2017
Peer-reviewedYes
Externally publishedYes

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