Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

John J. Determan, Salvador Moncho Escriva, Edward Brothers, Benjamin G. Janesko

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We present a systematic density functional theory (DFT) study of the structure and catalytic activity of group 10 (Ni, Pd, Pt) and group 11 (Cu, Ag, Au) coinage metal nanoribbons. These infinite, periodic, quasi-one-dimensional structures are conceptually important as intermediates between small metal clusters and close-packed metal surfaces, and have been shown experimentally to be practical catalysts. We find that nanoribbons have significantly higher predicted H2 dissociation activity than close-packed metal surfaces consistent with their lower coordination numbers. Computed periodic trends are reasonable, with late transition states and low barriers for H2 dissociation over late group 10 nanoribbons, suggesting their promise as practical catalysts. These trends are consistent with the isolated nanoribbons' computed molecular electrostatic potentials. Calculations also predict nearly linear Brønsted-Evans-Polanyi relationships between the nanoribbons' H2 dissociation energies and dissociation barriers. We also test new meta-generalized gradient approximation (GGA) and hybrid DFT approximations for H2 dissociation over these nanoribbons. These new functionals increase the (generally underestimated) dissociation barriers predicted by standard GGAs, motivating their continued application in surface chemistry.

Original languageEnglish
Pages (from-to)1718-1725
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume115
Issue number24
DOIs
Publication statusPublished - 1 Dec 2015

Fingerprint

Coinage
Carbon Nanotubes
catalytic activity
Catalyst activity
Metals
dissociation
trends
metals
metal surfaces
Density functional theory
density functional theory
catalysts
Catalysts
metal clusters
Surface chemistry
approximation
coordination number
functionals
Electrostatics
chemistry

Keywords

  • catalysis
  • density functional theory
  • groups 10-11
  • hybrid
  • nanoribbon

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons. / Determan, John J.; Moncho Escriva, Salvador; Brothers, Edward; Janesko, Benjamin G.

In: International Journal of Quantum Chemistry, Vol. 115, No. 24, 01.12.2015, p. 1718-1725.

Research output: Contribution to journalArticle

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