Interfacial parameters of Pt/gamma-Al2O3: A first-principle and MD simulation study

HW Li and H Wang and XH Shi, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 117, 113804 (2020).

DOI: 10.1016/j.physe.2019.113804

Highly dispersed nanoscale Pt particles supported on metal oxide play an important role in catalytic process such as the oxidation of CO and NO. In the extensively studied interactions of Pt/aluminium oxide support by first principle calculations, Pt-n (n = 1-64) clusters were generally used due to the computational consumption, the size of which was much smaller than the actual Pt particles (2-3 nm). Therefore, it is highly desirable to explore the interfacial parameters of Pt/metal oxide support for facial molecular dynamics (MD) simulations. In this work, a Pt/gamma-Al2O3 heterogeneous crystal model was set up and studied by both density functional theory (DFT) calculations and MD simulations. The parameters for pair potential of Pt/aluminium oxide were measured and calibrated, which were further confirmed in an MD study of Pt nanoparticles in contact with the gamma-Al2O3 support. The results of this study could provide basic parameters for Pt/gamma-Al2O3 interaction and the method used here could be extended to study the pair potential of other heterogeneous materials.

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