26th Australian Institute of Physics Congress and the Australian and New Zealand Conference on Optics and Photonics

Topological Electronic States in Monolayer BaCu for CO2 Adsorption and Activation: A First-Principles Study

Not scheduled

20m

Belinda Hutchinson Building (The University of Sydney )

Contributed Oral AIP | Condensed Matter & Materials (CMM)

Description

Climate change has become one of the most pressing environmental challenges worldwide. The carbon dioxide reduction reaction (CO2RR), which converts CO2 into value-added chemicals using renewable energy, is considered a promising strategy for carbon recycling and sustainable energy development. However, the high thermodynamic stability and chemical inertness of CO2 make its adsorption and activation difficult. Recently, topological materials have attracted considerable attention owing to their unique electronic structures, protected topological states, and abundant electronic states near the Fermi level. These characteristics are expected to facilitate interfacial charge transfer and strengthen the interaction between catalyst surfaces and reactant molecules, thereby enhancing catalytic performance. Nevertheless, the role of topological electronic properties in the activation of CO2 remains largely unexplored1.

In this work, first-principles calculations based on density functional theory (DFT), including spin–orbit coupling (SOC), were performed to investigate the adsorption and activation behaviour of CO2 on monolayer BaCu, a topological material. By systematically analysing the adsorption configurations and electronic interactions between CO2 and the BaCu surface, the influence of topological electronic states on CO2 activation was explored. The results demonstrate that monolayer BaCu can effectively adsorb and activate CO2 molecules, providing favourable conditions for the subsequent conversion of CO2 to CO. The possible involvement of topological electronic states in the interfacial charge-transfer process was further examined by analysing the electronic structure near the Fermi level before and after CO2 adsorption. This analysis provides insight into whether the topological features of BaCu may contribute to CO2 activation and whether they can be maintained upon molecular adsorption. This study highlights the potential advantages of topological materials for CO2 activation and provides theoretical guidance for the development of topological catalysts.

1. Liang, Y. et al. Two-dimensional Weyl and type-III Dirac semimetals in BaCu monolayer and twisted α/β-BaCu/BN systems. Npj Comput. Mater. 11, 220 (2025).