Crystal and electronic facet analysis of ultrafine Ni2P particles by solid-state NMR nanocrystallography

Wassilios Papawassiliou, José P. Carvalho, Nikolaos Panopoulos, Yasser Al Wahedi (), Vijay Kumar Shankarayya Wadi, Xinnan Lu, Kyriaki Polychronopoulou, Jin Bae Lee, Sanggil Lee, Chang Yeon Kim, Hae Jin Kim, Marios Katsiotis, Vasileios Tzitzios, Marina Karagianni, Michael Fardis, Georgios Papavassiliou () and Andrew J. Pell ()
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Wassilios Papawassiliou: Stockholm University
José P. Carvalho: Stockholm University
Nikolaos Panopoulos: National Center for Scientific Research “Demokritos”
Yasser Al Wahedi: Khalifa University
Vijay Kumar Shankarayya Wadi: Khalifa University
Xinnan Lu: Khalifa University
Kyriaki Polychronopoulou: Khalifa University
Jin Bae Lee: Korea Basic Science Institute, Yuseong-gu
Sanggil Lee: Korea Basic Science Institute, Yuseong-gu
Chang Yeon Kim: Korea Basic Science Institute, Yuseong-gu
Hae Jin Kim: Korea Basic Science Institute, Yuseong-gu
Marios Katsiotis: Khalifa University
Vasileios Tzitzios: National Center for Scientific Research “Demokritos”
Marina Karagianni: National Center for Scientific Research “Demokritos”
Michael Fardis: National Center for Scientific Research “Demokritos”
Georgios Papavassiliou: National Center for Scientific Research “Demokritos”
Andrew J. Pell: Stockholm University

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract Structural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facets and their corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing 31P solid-state nuclear magnetic resonance aided by advanced density functional theory calculations to obtain and assign the Knight shifts, we succeed in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni2P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

Date: 2021
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DOI: 10.1038/s41467-021-24589-5

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