Data to Computational Insights into Ru, Pd and Pt fcc Nano-Catalysts from Density Functional Theory Calculations: The Influence of Long-Range Dispersion Corrections

Density functional theory (DFT) calculations were used with long-range dispersion corrections to study ruthenium, palladium and platinum nanoparticles and surfaces. The nanoparticles investigates were spheres, icosahedral, decahedral, cuboctahedral and cubic particles of sizes ranging from 13 to 665 atoms. The surfaces was with Miller Indices of (001), (011), and (111) surfaces. Ruthenium, palladium and platinumis widely used for the electro-catalytic production of H2, in the liquid organic hydrogen carries (LOHC). The work involved studying the surface energies of the mayor metal surfaces and compared to the nanoparticle energies. The data described here are Excel (.xlsx) files containing the data for the coordinates, atomic energy and surface energies. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Excell sheet vir tabs for data pertaining to:

Surfaces - bulk energy values obtained by using different k-points (3x3x3; 9x9x9; 11x11x11), surface energies of Miller Indices (001), (011) and (111) of varing sizes for ruthenium, palladium and platinum

Ruthenium -  nanoparticle energy relating to different types of nanoparticle (including spheres, icosahedral, decahedral, cuboctahedral and cubic particles) of sizes ranging from 13 to 665 atoms, depending on the shape.

Platinum - nanoparticle energy relating to different types of nanoparticle (including spheres, icosahedral, decahedral, cuboctahedral and cubic particles) of sizes ranging from 13 to 665 atoms, depending on the shape.

Palladium - nanoparticle energy relating to different types of nanoparticle (including spheres, icosahedral, decahedral, cuboctahedral and cubic particles) of sizes ranging from 13 to 665 atoms, depending on the shape.

Three tabs for the nanoparticle coordinates for ruthenium, palladium and platinum, giving the unit cell atom positions (coordinates) for the 5 different types of nanoparticles, ranging in different sizes.

Research results based upon these data are published at https://doi.org//10.3390/catal12101287