Open AccessDFT-Assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium: From Isolated Ions to Nanoparticles
Author(s) -
Sebastiano Campisi,
Cameron Beevers,
Ali Nasrallah,
C. Richard A. Catlow,
Carine E. ChanThaw,
Maela Manzoli,
Nikolaos Dimitratos,
David J. Willock,
Alberto Roldán,
Alberto Villa
Publication year - 2020
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.9b09791
Subject(s) - palladium , fourier transform infrared spectroscopy , nanoparticle , propanediol , ligand (biochemistry) , metal ions in aqueous solution , chemistry , metal , ion , coordination complex , crystallography , materials science , nanotechnology , chemical engineering , organic chemistry , catalysis , biochemistry , receptor , engineering
A combination of experimental spectroscopies (UV-vis and Fourier-transform infrared) and computational modeling was used to investigate the coordination of small ligands (aminopropanol and propanediol) to Pd species during the metal nanoparticle formation process. Differences emerged between O- (propanediol) and N-containing (aminopropanol) ligands. In particular, a strong interaction between the NH amino group and Pd 2+ ions could be inferred on the basis of spectroscopic evidences, which was corroborated by theoretical simulations, which confirmed the preferential coordination of aminopropanol through the NH group. This interaction seems to potentially cause the aminopropanol ligand to control the particle shape through a selective blocking of Pd(100) facets, which promote the growth on the Pd(111) facets.
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