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Updated: Aug 15, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Atomistic simulation studies of magnetite surface structures and adsorption behavior in the presence of molecular and
T K Kundu1, K Hanumantha Rao, S C Parker
1Agricola Research Centre, Division of Mineral Processing, Luleå University of Technology, 971 87 Luleå, Sweden.
Abstract:
Static energy minimization techniques have been used to elucidate the surface structures of magnetite crystals in pure and hydroxylated forms. Adsorption energy values in the presence of molecular water, dissociate water and simple carboxylic group molecule (formic acid) are calculated and we found that the carboxylic group do not adsorb strongly in most of the pure and hydroxylated surfaces in comparison to water. Since the associated calcium minerals are floated from magnetite using fatty acid collector, our calculations corroborate the flotation practice of removing these impurity minerals from magnetite.
