TY - JOUR
T1 - Crystal and electronic facet analysis of ultrafine Ni2P particles by solid-state NMR nanocrystallography
AU - Papawassiliou, Wassilios
AU - Carvalho, José P.
AU - Panopoulos, Nikolaos
AU - Al Wahedi, Yasser
AU - Wadi, Vijay Kumar Shankarayya
AU - Lu, Xinnan
AU - Polychronopoulou, Kyriaki
AU - Lee, Jin Bae
AU - Lee, Sanggil
AU - Kim, Chang Yeon
AU - Kim, Hae Jin
AU - Katsiotis, Marios
AU - Tzitzios, Vasileios
AU - Karagianni, Marina
AU - Fardis, Michael
AU - Papavassiliou, Georgios
AU - Pell, Andrew J.
N1 - Funding Information:
W.P., J.P.C., and A.J.P. were supported by the Swedish Research Council (project no. 2016-03441) and the Swedish National Infrastructure for Computing (SNIC) through the center for parallel computing (PDC), project number 2019-3-500. N.P., V.T., M.K., M.F., and G.P. acknowledge support by the project MIS 5002567, implemented under the “Action for the Strategic Development on the Research and Technological Sector”, funded by the NSRF 2014-2020 and co-financed by the European Union and Greece. Part of the DFT work was performed using computational resources of the Research Computing Department at Khalifa University. X.L., K.P., G.P., and Y.A. would like to acknowledge the support of Khalifa University of Science and Technology Award No. RC2-2018-024.
Publisher Copyright:
© 2021, The Author(s).
PY - 2021/12/1
Y1 - 2021/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85110639703&partnerID=8YFLogxK
U2 - 10.1038/s41467-021-24589-5
DO - 10.1038/s41467-021-24589-5
M3 - Article
C2 - 34267194
AN - SCOPUS:85110639703
SN - 2041-1723
VL - 12
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 4334
ER -