Harnessing Hole Sites in 2D Monolayer C for Metal Cluster Anchoring.

Synthesis of 2D quasi-hexagonal phase C (qHP C) has opened avenues for its application as a novel catalytic support. This study investigates the structure, stability, and anisotropic properties of Cu clusters anchored on the qHP C surface through density functional theory calculations. Our findings reveal that the Cu cluster preferentially occupies the intrinsic holes of the qHP C via one of its tetrahedral faces, resulting in enhanced stability and conductivity, with a significantly reduced band gap of 0.11 eV, compared to the semiconductor behavior of pristine qHP C. The anisotropic mechanical properties are retained, affirming the robustness of the material under stress. Importantly, the interaction between qHP C and Cu not only modifies intramolecular bonding but also introduces additional active sites, thereby having a promising enhanced catalytic performance. This work underscores the potential of qHP C as an innovative support in catalysis, paving the way for further exploration of its capabilities in industrial applications.