Impact of d-Band Occupancy and Lattice Contraction on Selective Hydrogen Production from Formic Acid in the Bimetallic Pd3M (M = Early Transition 3d Metals) Catalysts

Sangheon Lee, Jinwon Cho, Jong Hyun Jang, Jonghee Han, Sung Pil Yoon, SukWoo Nam, Tae Hoon Lim, Hyung Chul Ham

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Catalysts that are highly selective and active for H2 production from HCOOH decomposition are indispensable to realize HCOOH-based hydrogen storage and distribution. In this study, we identify two effective routes to promoting the Pd catalyst for selective H2 production from HCOOH by investigating the effects of early transition metals (Sc, Ti, V, and Cr) incorporated into the Pd core using density functional theory calculations. First, the asymmetric modification of the Pd surface electronic structure (dz2 vs dyz + dzx) can be an effective route to accelerating the H2 production rate. Significant charge transfer from the subsurface Sc atom to the surface Pd atom and subsequent extremely low level of d band occupancy (2 storage and distribution economically feasible.

Original languageEnglish
Pages (from-to)134-142
Number of pages9
JournalACS Catalysis
Volume6
Issue number1
DOIs
Publication statusPublished - 2016 Jan 4

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formic acid
Formic acid
Hydrogen production
Metals
Catalysts
Atoms
Hydrogen storage
Electronic structure
Transition metals
Density functional theory
Charge transfer
Decomposition

Keywords

  • density functional theory
  • formic acid decomposition
  • hydrogen production
  • palladium catalyst
  • surface chemistry
  • transition metal promoter

ASJC Scopus subject areas

  • Catalysis

Cite this

Impact of d-Band Occupancy and Lattice Contraction on Selective Hydrogen Production from Formic Acid in the Bimetallic Pd3M (M = Early Transition 3d Metals) Catalysts. / Lee, Sangheon; Cho, Jinwon; Jang, Jong Hyun; Han, Jonghee; Yoon, Sung Pil; Nam, SukWoo; Lim, Tae Hoon; Ham, Hyung Chul.

In: ACS Catalysis, Vol. 6, No. 1, 04.01.2016, p. 134-142.

Research output: Contribution to journalArticle

Lee, Sangheon ; Cho, Jinwon ; Jang, Jong Hyun ; Han, Jonghee ; Yoon, Sung Pil ; Nam, SukWoo ; Lim, Tae Hoon ; Ham, Hyung Chul. / Impact of d-Band Occupancy and Lattice Contraction on Selective Hydrogen Production from Formic Acid in the Bimetallic Pd3M (M = Early Transition 3d Metals) Catalysts. In: ACS Catalysis. 2016 ; Vol. 6, No. 1. pp. 134-142.
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