Journal
SCIENCE ADVANCES
Volume 6, Issue 11, Pages -Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/sciadv.aaz0510
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Funding
- NSF-DMR Award [1809439]
- DOE [DE-AC02-06CH11357]
- Canadian Light Source and its funding partners
- STROBE (a National Science Foundation Science and Technology Center) [DMR 1548924]
- Office of Basic Energy Sciences of the DOE [DE-SC0010378]
- Office of Science, Office of Basic Energy Sciences of the U.S. DOE [DE-AC02-05CH11231]
- Advanced Photon Source, a DOE Office of Science User Facility [DE-AC02-06CH11357]
- Advanced Research Projects Agency-Energy (ARPA-E), DOE
- Petroleum Research Fund, American Chemical Society
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1809439] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0010378] Funding Source: U.S. Department of Energy (DOE)
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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 pre-screening 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 NH3 decomposition 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.
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