Email this article Quantum chemical study of H2 adsorption on Pd21 cluster
- Authors: Shamsiev R.S.1, Danilov F.O.1
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Affiliations:
- Institute of Fine Chemical Technologies, Moscow Technological University
- Issue: Vol 66, No 3 (2017)
- Pages: 395-400
- Section: Full Articles
- URL: https://ogarev-online.ru/1066-5285/article/view/240117
- DOI: https://doi.org/10.1007/s11172-017-1746-3
- ID: 240117
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Abstract
Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol–1). The complex with C2v symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.
About the authors
R. S. Shamsiev
Institute of Fine Chemical Technologies, Moscow Technological University
Author for correspondence.
Email: Shamsiev.R@gmail.com
Russian Federation, 86 prosp. Vernadskogo, Moscow, 119571
F. O. Danilov
Institute of Fine Chemical Technologies, Moscow Technological University
Email: Shamsiev.R@gmail.com
Russian Federation, 86 prosp. Vernadskogo, Moscow, 119571
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