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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… Click to show full 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.
Keywords:
adsorption;
quantum chemical;
pd21 cluster;
chemical study;
cluster
Journal Title: Russian Chemical Bulletin
Year Published: 2017
Link to full text (if available)
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Journal Title: Russian Chemical Bulletin
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!