Multi-scale study of cobalt adsorption on TiO2 anatase (101): From DFT to force-field parameterization

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Metal-support interactions (MSI) are crucial for catalyst design, particularly for cobalt catalysts on TiO2 used in Fischer-Tropsch synthesis.
• Understanding these interactions is key to improving catalyst stability and efficiency.

Purpose of the Study:

• To investigate cobalt adsorption and interactions on the TiO2 anatase (101) surface using computational methods.
• To develop and validate an efficient force field for modeling MSI at larger scales.

Main Methods:

• Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) simulations.
• Genetic Algorithm (GA)-based force field parameterization using AIMD data.
• Validation of the developed Morse potential force field against DFT results.

Main Results:

• Cobalt clusters undergo significant oxidation upon interaction with TiO2 support oxygen atoms.
• The novel GA-MD approach effectively parameterized a Morse potential force field for MSI.
• The validated force field enables efficient modeling of MSI at larger length and time scales.

Conclusions:

• MSI critically influences cobalt cluster stability, electron transfer, and surface restructuring, impacting catalytic activity and sintering resistance.
• The presented methodology offers a versatile framework for studying other metal-support systems.
• This work advances heterogeneous catalysis research by enabling mesoscale MSI investigations.