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, Andrew J. Pell

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15 Scopus citations


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.

Original languageBritish English
Article number4334
JournalNature Communications
Issue number1
StatePublished - 1 Dec 2021


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