A charge optimized many-body (COMB) potential for titanium and titania.

Area of Science:

• Materials Science
• Computational Chemistry
• Surface Science

Background:

• Developing accurate interatomic potentials is crucial for simulating materials behavior.
• Existing potentials may not adequately capture the complex interactions in Ti and TiO2 systems.
• Understanding surface properties and adsorption phenomena is key for catalysis and material design.

Purpose of the Study:

• To develop and validate a transferable, variable charge potential for titanium and titanium dioxide systems.
• To investigate the relative stabilities of TiO2 polymorphs and rutile surfaces.
• To determine the adsorption energies of copper clusters on TiO2 surfaces using molecular dynamics.

Main Methods:

• Empirical, variable charge potential development within the charge-optimized many-body (COMB) framework.
• Parameter fitting to structural, mechanical, and energetic properties of Ti and TiO2 polymorphs.
• Molecular dynamics simulations to calculate adsorption energies of copper clusters on TiO2 surfaces.

Main Results:

• The developed COMB potential accurately reproduces structural and mechanical properties of Ti and TiO2.
• Predicted relative stabilities of TiO2 surfaces align with density functional theory (DFT) results.
• Adsorption energy of Cu clusters on TiO2 is dependent on interfacial bond formation, with enhanced bonding on oxidized surfaces.

Conclusions:

• The COMB potential provides a reliable tool for simulating Ti and TiO2 systems.
• The potential accurately predicts surface properties and adsorption behavior relevant to catalysis.
• The findings offer insights into metal-TiO2 interactions, crucial for nanomaterial applications.