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Ligand stabilized Au9 nanoclusters integrated with HKUST-1: in-depth structural analysis and interfacial electronic coupling kinetics
Journal article   Peer reviewed

Ligand stabilized Au9 nanoclusters integrated with HKUST-1: in-depth structural analysis and interfacial electronic coupling kinetics

Tehseen Nawaz, Muhammad Ahmad, B. Moses Abraham, Xi Chen, Kam Hung Low, Iftikhar Hussain, Fenghui Qin, Kaili Zhang and Jian He
Journal of materials chemistry. A, Materials for energy and sustainability, v 14(48), pp 32859-32869
2026
DOI: https://doi.org/10.1039/d6ta00018e

Abstract

Chemistry Chemistry, Physical Energy & Fuels Materials Science, Multidisciplinary Science & Technology Materials Science Physical Sciences Technology
Metal nanoclusters hold immense potential for catalysis, energy storage, and optoelectronics due to their quantum confined properties, yet achieving precise atomic level structural control remains a key challenge. This study investigates the ligand directed assembly of rac-BINAP stabilized Au9 NCs using single crystal X-ray diffraction, revealing a distorted crown-like Au9 core (P (1) over bar space group) with C2 symmetry. The structure of the metallic core is decided by two key ligand interactions: (1) C-H & ctdot;pi interactions between BINAP phenyl rings that cause elongation of the corresponding Au-Au bond length and (2) asymmetric Au-P interactions controlled by protecting ligands. These interactions control the ultimate assembly of Au9 NCs, with a central Au atom and peripheral Au sites. Furthermore, by integrating Au9 NCs into HKUST-1 via an in situ synthetic method, a composite platform was developed to evaluate fundamental charge storage kinetics. Investigation using a three-electrode system demonstrated that the in situ integrated Au9 NC/HKUST-1 based electrode exhibits a specific capacitance of 331 F g-1, which is 2.6 times higher than that of pristine HKUST-1, attributed to the homogeneous dispersion of Au9 NCs and consequently enhanced charge transfer kinetics in the in situ integrated Au9 NC/HKUST-1 composite. The current findings were further corroborated by theoretical calculations, indicating directional transfer of electronic density from Au9 NCs to HKUST-1. This work establishes a framework for designing NCs through precise ligand engineering, advancing the development of tailored nanomaterials for advanced electrochemical performance and beyond.

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