Enhanced selectivity to H2 formation in decomposition of HCOOH on the Ag19@Pd60 core-shell nanocluster from first-principles

Jinwon Cho, Sangheon Lee, Jonghee Han, Sung Pil Yoon, Suk Woo Nam, Sun Hee Choi, Seong Ahn Hong, Kwan Young Lee, Hyung Chul Ham

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


In this study, using spin-polarized density functional theory calculation we examined the origin of enhanced catalytic activity toward H2 production from HCOOH in Ag19@Pd60 core-shell nanoclusters (a 79-atom truncated octahedral cluster models). First, we find that the Pd monolayer shell on the Ag core can greatly enhance the selectivity to H2 formation via HCOOH decomposition compared to the pure Pd79 cluster by substantially reducing the binding energy of key intermediate HCOO and in turn the barrier for dehydrogenation. This activity enhancement is related to the modification of d states in the Pd monolayer shell by the strong ligand effect between Ag core and Pd shell, rather than the tensile strain effect by Ag core. In particular, the absence of dz2-r2 density of states near the Fermi level in the Pd monolayer shell (which originated from the substantial charge transfer from Ag to Pd) is the main reason for the increased H2 production from HCOOH decomposition.

Original languageEnglish
Pages (from-to)8233-8237
Number of pages5
JournalJournal of Nanoscience and Nanotechnology
Issue number10
Publication statusPublished - 2015 Oct

Bibliographical note

Publisher Copyright:
Copyright © 2015 American Scientific Publishers All rights reserved.


  • Ag-Pd core-shell
  • First-principles
  • H formation
  • Selectivity

ASJC Scopus subject areas

  • Bioengineering
  • General Chemistry
  • Biomedical Engineering
  • General Materials Science
  • Condensed Matter Physics


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