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 language | English |
|---|---|
| Pages (from-to) | 134-142 |
| Number of pages | 9 |
| Journal | ACS Catalysis |
| Volume | 6 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2016 Jan 4 |
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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 journal › Article
}
TY - JOUR
T1 - 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
AU - Lee, Sangheon
AU - Cho, Jinwon
AU - Jang, Jong Hyun
AU - Han, Jonghee
AU - Yoon, Sung Pil
AU - Nam, SukWoo
AU - Lim, Tae Hoon
AU - Ham, Hyung Chul
PY - 2016/1/4
Y1 - 2016/1/4
N2 - 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.
AB - 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.
KW - density functional theory
KW - formic acid decomposition
KW - hydrogen production
KW - palladium catalyst
KW - surface chemistry
KW - transition metal promoter
UR - http://www.scopus.com/inward/record.url?scp=84953226186&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84953226186&partnerID=8YFLogxK
U2 - 10.1021/acscatal.5b01691
DO - 10.1021/acscatal.5b01691
M3 - Article
VL - 6
SP - 134
EP - 142
JO - ACS Catalysis
JF - ACS Catalysis
SN - 2155-5435
IS - 1
ER -