CO₂ adsorption on hydroxylated In₂O₃(110).

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Catalytic conversion of carbon dioxide (CO2) into methanol offers a sustainable route for chemical production.
• Indium Oxide (In2O3) is a promising catalyst for CO2 hydrogenation.

Purpose of the Study:

• To investigate the adsorption of CO2 on the In2O3(110) surface under reaction conditions.
• To elucidate the role of surface hydroxylation and vacancies in CO2 activation for methanol synthesis.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Ab initio thermodynamics.

Main Results:

• The In2O3(110) surface becomes heavily hydroxylated in the presence of H2 or H2O.
• Hydroxylation promotes the formation of hydrogen-induced vacancies.
• CO2 preferentially adsorbs on hydroxylated sites rather than oxygen vacancies.
• Changes in Indium ion oxidation states due to hydroxylation significantly impact CO2 adsorption and activation.

Conclusions:

• Surface hydroxylation is a key factor in enhancing CO2 adsorption and activation on In2O3(110).
• The findings provide critical insights into the reaction mechanism for CO2-to-methanol conversion.
• This study suggests strategies for designing improved In2O3-based catalysts.