Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal-Organic Framework

Yusuke Nanba, Tatsuki Tsutsumi, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We analyzed theoretically the hydrogen absorption properties and kinetics into Pd nanocubes coated with copper(II) 1,3,5-benzenetricarboxylate (HKUST-1), which is a type of metal-organic framework, using density functional theory. We prepared an interface model consisting of the Pd(100) surface and Cu-edged HKUST-1 structure and calculated the hydrogen adsorption and absorption energies in a Pd nanocube model. To discuss the kinetics of the hydrogen absorption, we also evaluated the hydrogen diffusion barrier near the interface. Compared with bare Pd, the hydrogen diffusion barrier from the surface to the subsurface decreased. We found that the adsorption of HKUST-1 on the Pd nanocube leads to chemical and steric effects for the diffusion rate increase of hydrogen. As a chemical effect, hydrogen adsorption was destabilized by the change of electronic structure of the Pd surface because of the atomic charge displacement between the Pd and Cu atoms in HKUST-1. As a steric effect, a new hydrogen diffusion path from the unique Pd5Cu octahedral site was created. (Graph Presented).

Original languageEnglish
Pages (from-to)14611-14617
Number of pages7
JournalJournal of Physical Chemistry C
Volume121
Issue number27
DOIs
Publication statusPublished - Jul 13 2017

Fingerprint

Palladium
palladium
Hydrogen
Metals
hydrogen
metals
chemical effects
Diffusion barriers
Adsorption
adsorption
Kinetics
kinetics
energy absorption
Electronic structure
Density functional theory
Copper
density functional theory
electronic structure
copper
Atoms

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal-Organic Framework. / Nanba, Yusuke; Tsutsumi, Tatsuki; Ishimoto, Takayoshi; Koyama, Michihisa.

In: Journal of Physical Chemistry C, Vol. 121, No. 27, 13.07.2017, p. 14611-14617.

Research output: Contribution to journalArticle

Nanba, Yusuke ; Tsutsumi, Tatsuki ; Ishimoto, Takayoshi ; Koyama, Michihisa. / Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal-Organic Framework. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 27. pp. 14611-14617.
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