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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Role of a Ni₁₃ Cocatalyst in Promoting CO₂ Activation and Hydrogenation on CaCu₃Ti₄O₁₂: A First-Principles Study

Author(s)

Joy Atieno Adul

On-Site Speaker (Planned)

Joy Atieno Adul

Abstract Scope

The photocatalytic conversion of carbon dioxide (CO₂) into value-added fuels offers a sustainable route for mitigating greenhouse gas emissions while producing renewable chemicals. Calcium copper titanate (CaCu₃Ti₄O₁₂, CCTO) is a promising photocatalyst due to its favorable electronic structure and visible-light response. While doping and cocatalyst integration can enhance photocatalytic performance by improving charge transfer and increasing active-site density, the mechanistic role of cocatalysts in CO₂ reduction on CCTO remains unclear. In this study, density functional theory (DFT) calculations are employed to investigate the role of a Ni₁₃ cocatalyst in promoting CO₂ activation and hydrogenation on CCTO. The stability of the Ni₁₃ cluster, electronic structure, charge redistribution, adsorption characteristics, and reaction energetics of key intermediates are systematically evaluated. The findings provide atomistic insights into the catalytic role of Ni and establish design principles for engineering efficient CCTO-based photocatalysts for solar-driven CO₂ conversion.

Proceedings Inclusion?

Planned:

Keywords

Computational Materials Science & Engineering, Modeling and Simulation, Energy Conversion and Storage

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