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

Savchenko I, Gu B, Heine T, Jakowski J, Garashchuk S (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Chemical Physics Letters Elsevier

Book Volume: 670

Pages Range: 64-70

DOI: 10.1016/j.cplett.2016.12.069

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%.

Involved external institutions

Jacobs University Bremen gGmbH DE Germany (DE) University of Rochester (UR) US United States (USA) (US) Universität Leipzig DE Germany (DE) Oak Ridge National Laboratory US United States (USA) (US) University of South Carolina US United States (USA) (US)

How to cite

APA:

Savchenko, I., Gu, B., Heine, T., Jakowski, J., & Garashchuk, S. (2017). Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions. Chemical Physics Letters, 670, 64-70. https://doi.org/10.1016/j.cplett.2016.12.069

MLA:

Savchenko, Ievgeniia, et al. "Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions." Chemical Physics Letters 670 (2017): 64-70.

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