DFT-Assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium: From Isolated Ions to Nanoparticles.

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 Pd2+ 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.

Citation

Sebastiano Campisi, Cameron Beevers, Ali Nasrallah, C Richard A Catlow, Carine E Chan-Thaw, Maela Manzoli, Nikolaos Dimitratos, David J Willock, Alberto Roldan, Alberto Villa. DFT-Assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium: From Isolated Ions to Nanoparticles. The journal of physical chemistry. C, Nanomaterials and interfaces. 2020 Feb 27;124(8):4781-4790

PMID: 33828633

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