Published 2017 | Version v1
Journal article Metadata-only

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

Creators

  • 1. Jacobs University, Bremen (Germany). School of Engineering and Science
  • 2. University of Rochester, NY (United States). Department of Chemistry
  • 3. Leipzig University (Germany). Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry
  • 4. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science, and Computer Science and Mathematics Division
  • 5. University of South Carolina, Columbia, SC (United States). Department of Chemistry and Biochemistry

Description

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H2 and isotopologues on metal ions, are examined in this study using normal mode analysis of ab initio electronic structure results for complexes with 17 metal cations. To estimate for the anharmonicity, a nuclear wavepacket dynamics on the ground state electronic potential energy surfaces (PES) have been employed for complexes of Li+ and Cu+2 with H2, D2, HD. The dynamics analysis shows that incorporation of the PES anharmonicity changes the ZPE by up to 9%. Finally, 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.

Availability note (English)

Available from http://www.osti.gov/pages/biblio/1338543; DOE Accepted Manuscript full text, or the publishers Best Available Version will be available free of charge after the embargo period

Additional details

Identifiers

URL
http://www.osti.gov/pages/biblio/1338543;
DOI
10.1016/j.cplett.2016.12.069;

Publishing Information

Journal Title
Chemical Physics Letters
Journal Volume
670
Journal Issue
C
Journal Page Range
p. 64-70
ISSN
0009-2614

INIS

Country of Publication
Netherlands
Country of Input or Organization
United States
INIS RN
48062740
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
ADSORPTION; BERYLLIUM; COBALT IONS; COPPER IONS; DEUTERIUM; ELECTRONIC STRUCTURE; GROUND STATES; HYDROGEN; LITHIUM; LITHIUM IONS; NICKEL IONS
Descriptors DEC
ALKALI METALS; ALKALINE EARTH METALS; CHARGED PARTICLES; ELEMENTS; ENERGY LEVELS; HYDROGEN ISOTOPES; IONS; ISOTOPES; LIGHT NUCLEI; METALS; NONMETALS; NUCLEI; ODD-ODD NUCLEI; SORPTION; STABLE ISOTOPES

Optional Information

Contract/Grant/Project number
AC05-00OR22725
Funding organization
USDOE Office of Science - SC (United States)
Secondary number(s)
OSTIID--1338543