Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO₂ Activation.

ABSTRACT: The adsorption behaviors of CO₂ at the Cu _n /TiC(001) interfaces (n = 1-8) have been investigated using the density functional theory method. Our results reveal that the introduction of copper clusters on a TiC surface can significantly improve the thermodynamic stability of CO₂ chemisorption. However, the most stable adsorption site is sensitive to the size and morphology of Cu _n particles. The interfacial configuration is the most stable structure for copper clusters with small (n ≤ 2) and large (n ≥ 8) sizes, in which both Cu particles and TiC support are involved in CO₂ activation. In such a case, the synergistic behavior is associated with the ligand effect introduced by directly forming adsorpti

SUBMITTER: Li Y 

PROVIDER: S-EPMC8529663 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature