Publication

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

Paul Joseph Dyson
2016
Journal Articles

Abstract

The mechanism of solvation and stabilization of palladium nanoparticles in the 1,3-dimethylimidazolium tetrafluoroborate ionic liquid (IL) has been studied using a combination of density functional theory and molecular dynamics (MD) simulations-with hybrid quantum mechanics/molecular mechanical (QM/MM) potentials. It is shown that the IL induces a strong polarization in Pd-6 and Pd-19 clusters, which were taken as computationally tractable models of palladium nanoparticles. The clusters have large induced dipole moments and, as a result, interact strongly with the IL. MD simulations demonstrate an accumulation of the IL layer of high density and a negative charge around the Pd-6 and Pd-19 clusters as a result of interactions with the anions of the IL. A single palladium atom does not show any noticeable preference for the positive or negative ions and interacts only very weakly with the IL, which can, to some extent, protect the palladium atom from the energetically favorable process of aggregation into Pd clusters only sterically.

Official source

https://infoscience.epfl.ch/entities/publication/d512e852-b2d5-456a-8205-5879c4c8efe0

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Paul Joseph Dyson
2016
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/d512e852-b2d5-456a-8205-5879c4c8efe0

About this result

Related concepts (29)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.

Molecular mechanics

Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.

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