Journal
ACS CATALYSIS
Volume 9, Issue 4, Pages 3289-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.9b00252
Keywords
theoretical chemistry; single-atom catalysis; stability; Pt/CeO2; CO oxidation
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Funding
- Netherlands Organization for Scientific Research (NWO) through a Vici grant
- Nuffic funding
- European Union's Horizon 2020 research and innovation programme [686086]
- Catalysis Center for Energy Innovation, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001004]
- Ferguson fellowship
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Heterogeneous single-atom catalysts involve isolated metal atoms anchored to a support, displaying high catalytic performance and stability in many important chemical reactions. We present a general theoretical framework to establish the thermodynamic stability of metal single atoms and metal nano-particles on a support in the presence of adsorbates. As a case study, we establish for Pt-CeO2 the CO partial pressure and temperature range within which Pt single atoms are more stable than Pt nano-particles. Density functional theory and kinetic Monte Carlo simulations demonstrate that Pt atoms doped into the CeO2 surface exhibit a very high CO oxidation activity and thermodynamic stability in comparison to models involving Pt single atoms on terraces and steps of CeO2. An intermediate CO adsorption strength is important to explain a high activity. Our work provides a systematic strategy to evaluate the stability and support.
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