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 |
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Pages (from-to) | 134-142 |
Number of pages | 9 |
Journal | ACS Catalysis |
Volume | 6 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2016 Jan 4 |
Keywords
- density functional theory
- formic acid decomposition
- hydrogen production
- palladium catalyst
- surface chemistry
- transition metal promoter
ASJC Scopus subject areas
- Catalysis