Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts
[1];
[2];
[3];
[4];
[5];
[1];
[1];
[8];
[7];
[5];
[4];
[3];
[2];
[1]
- Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, USA.
- Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, PA 15261, USA.
- Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, MD 21218, USA.
- Department of Mechanical and Industrial Engineering, University of Illinois at Chicago, 842 W. Taylor Street, Chicago, IL 60607, USA.
- Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4R2, Canada.
- Science Division, Canadian Light Source Inc., 44 Innovation Boulevard, Saskatoon, Saskatchewan S7N 2V3, Canada.; CLS@APS, Sector 20, Advanced Photon Source, Argonne National Laboratory, 9700 Cass Avenue, Lemont, IL 60439, USA.
- Department of Physics and Astronomy and California NanoSystems Institute, University of California, Los Angeles, Los Angeles, CA 90095, USA.
- NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA.
Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH3decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- National Science Foundation (NSF)
- OSTI ID:
- 1616590
- Journal Information:
- Science Advances, Vol. 6, Issue 11; ISSN 2375-2548
- Publisher:
- AAAS
- Country of Publication:
- United States
- Language:
- ENGLISH
Similar Records
Building Durable Multimetallic Electrocatalysts from Intermetallic Seeds
Pulsed Light Synthesis of High Entropy Nanocatalysts with Enhanced Catalytic Activity and Prolonged Stability for Oxygen Evolution Reaction