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- Title
Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction.
- Authors
Hansgen, Danielle A.; Vlachos, Dionisios G.; Chen, Jingguang G.
- Abstract
The facile decomposition of ammonia to produce hydrogen is critical to its use as a hydrogen storage medium in a hydrogen economy, and although ruthenium shows good activity for catalysing this process, its expense and scarcity are prohibitive to large-scale commercialization. The need to develop alternative catalysts has been addressed here, using microkinetic modelling combined with density functional studies to identify suitable monolayer bimetallic (surface or subsurface) catalysts based on nitrogen binding energies. The Ni–Pt–Pt(111) surface, with one monolayer of Ni atoms residing on a Pt(111) substrate, was predicted to be a catalytically active surface. This was verified using temperature-programmed desorption and high-resolution electron energy loss spectroscopy experiments. The results reported here provide a framework for complex catalyst discovery. They also demonstrate the critical importance of combining theoretical and experimental approaches for identifying desirable monolayer bimetallic systems when the surface properties are not a linear function of the parent metals.
- Subjects
PHYSIOLOGICAL effects of ammonia; CHEMICAL inhibitors; ELECTRON energy loss spectroscopy; DENSITY functionals; CHEMICAL decomposition; NUCLEAR energy; ENERGY dissipation; RUTHENIUM compounds; ATOMS
- Publication
Nature Chemistry, 2010, Vol 2, Issue 6, p484
- ISSN
1755-4330
- Publication type
Article
- DOI
10.1038/nchem.626