Crystal structure engineering in multimetallic high-index facet nanocatalysts
Bo Shen, Liliang Huang, Jiahong Shen, Kun He, Cindy Y. Zheng, Vinayak P. Dravid, Chris Wolverton, Chad A. Mirkin
Abstract
Significance Crystal structure engineering in nanoparticles represents an important strategy in catalyst design, as catalytic performance is highly dependent on atomic arrangement. However, realizing crystal structure engineering in high-index facet nanocatalysts has been a synthetic challenge for decades. Here, we first employed density functional theory calculations to determine whether surface modifications can stabilize high-index facets during crystal structure transformations and then synthesized a library of multimetallic high-index facet tetrahexahedral (THH) nanoparticles with controllable crystal structures. Importantly, the crystal structural transition between the intermetallic and chemically disordered states is reversable, and the THH morphology of nanocatalysts is maintained during this transformation. This approach broadens the synthetic scope of nanocatalysts available for use in diverse chemical processes.