DFT study of CO₂ conversion on InZr₃(110) surface.

Area of Science:

• Catalysis and Surface Science
• Computational Chemistry
• Materials Science

Background:

• Carbon dioxide (CO2) utilization is crucial for mitigating climate change.
• Developing efficient catalysts for CO2 hydrogenation is an active research area.
• Understanding reaction pathways on specific catalyst surfaces is essential for catalyst design.

Purpose of the Study:

• To investigate the catalytic activity of the InZr3(110) surface for CO2 hydrogenation.
• To elucidate the reaction mechanisms for methanol and methane synthesis.
• To assess the potential of InZr3 as a catalyst for CO2 conversion.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• The adsorption and dissociation of CO2 and H2 on the InZr3(110) surface were studied.
• Activation barriers for key reaction steps were calculated.

Main Results:

• CO2 chemisorption occurs in a polydentated configuration; H2 dissociates spontaneously.
• Methanol primarily forms via the HCOO route, with a higher activation barrier for HCO hydrogenation (1.35 eV).
• Methane synthesis involves CHx hydrogenation, with the highest activation barrier for CH3 hydrogenation (1.19 eV).
• Water formation and desorption were also characterized.

Conclusions:

• The InZr3 alloy exhibits potential as an effective catalyst for CO2 utilization.
• The HCOO pathway is favored for methanol synthesis over the RWGS route.
• The calculated activation barriers provide insights into the selectivity of the catalytic process.